1-[6-[[(4aR)-3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea

C28H31Cl2N7O4 — CID 138516017

IUPAC1-[6-[[(4aR)-3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea
SMILESCOc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc4c(c3)OC[C@H]3CN(C5CC5)CCN43)ncn2)c1Cl
InChIInChI=1S/C28H31Cl2N7O4/c1-35(28(38)34-27-25(29)21(39-2)11-22(40-3)26(27)30)24-12-23(31-15-32-24)33-16-4-7-19-20(10-16)41-14-18-13-36(17-5-6-17)8-9-37(18)19/h4,7,10-12,15,17-18H,5-6,8-9,13-14H2,1-3H3,(H,34,38)(H,31,32,33)/t18-/m1/s1
InChIKeyQCMDBRWWRZVNHM-GOSISDBHSA-N
MW600.51 g/mol
LogP5.26
Rot. Bonds7

About 1-[6-[[(4aR)-3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea

1-[6-[[(4aR)-3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea (PubChem CID 138516017) has the molecular formula C28H31Cl2N7O4 and a molecular weight of 600.51 g/mol. Its IUPAC name is 1-[6-[[(4aR)-3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[6-[[(4aR)-3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea
PubChem CID138516017
Molecular FormulaC28H31Cl2N7O4
Molecular Weight600.51 g/mol
Exact Mass599.18
IUPAC Name1-[6-[[(4aR)-3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea
SMILESCOc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc4c(c3)OC[C@H]3CN(C5CC5)CCN43)ncn2)c1Cl
InChIInChI=1S/C28H31Cl2N7O4/c1-35(28(38)34-27-25(29)21(39-2)11-22(40-3)26(27)30)24-12-23(31-15-32-24)33-16-4-7-19-20(10-16)41-14-18-13-36(17-5-6-17)8-9-37(18)19/h4,7,10-12,15,17-18H,5-6,8-9,13-14H2,1-3H3,(H,34,38)(H,31,32,33)/t18-/m1/s1
InChIKeyQCMDBRWWRZVNHM-GOSISDBHSA-N
XLogP5.26
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.51
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[6-[[(4aR)-3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea with MolForge

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Related Compounds

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-methylurea
CID 145348552
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea;ethane
CID 166113033
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]urea
CID 87129194
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;methane
CID 160581219
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]urea
CID 23630307
2,6-dichloro-3,5-dimethoxyaniline;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;4-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-N-methylpyrimidine-4,6-diamine
CID 158466243
1-[(4aR)-8-[[6-(methylamino)pyrimidin-4-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]ethanone
CID 138515980
tert-butyl 4-[4-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate;3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea
CID 165042329
N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118029325
N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]but-2-ynamide
CID 118029145
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[2-fluoro-3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-methylurea
CID 87752689
1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea
CID 174216516

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(4aR)-3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea?
The IUPAC name of 1-[6-[[(4aR)-3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea (CID 138516017) is 1-[6-[[(4aR)-3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea.
What is the SMILES notation for 1-[6-[[(4aR)-3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea?
The canonical SMILES for 1-[6-[[(4aR)-3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea is COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc4c(c3)OC[C@H]3CN(C5CC5)CCN43)ncn2)c1Cl.
What is the InChIKey of 1-[6-[[(4aR)-3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea?
The InChIKey is QCMDBRWWRZVNHM-GOSISDBHSA-N. The full InChI is InChI=1S/C28H31Cl2N7O4/c1-35(28(38)34-27-25(29)21(39-2)11-22(40-3)26(27)30)24-12-23(31-15-32-24)33-16-4-7-19-20(10-16)41-14-18-13-36(17-5-6-17)8-9-37(18)19/h4,7,10-12,15,17-18H,5-6,8-9,13-14H2,1-3H3,(H,34,38)(H,31,32,33)/t18-/m1/s1.
What are the key properties of 1-[6-[[(4aR)-3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea?
1-[6-[[(4aR)-3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea has a molecular weight of 600.51 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(4aR)-3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]pyrimidin-4-yl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methylurea is sourced from PubChem (CID 138516017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).