3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-methylurea

C25H29Cl2N7O4 — CID 145348552

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-methylurea
SMILESCOc1cc(Nc2cc(N(C)C(=O)Nc3c(Cl)c(OC)cc(OC)c3Cl)ncn2)ccc1N1CCNCC1
InChIInChI=1S/C25H29Cl2N7O4/c1-33(25(35)32-24-22(26)18(37-3)12-19(38-4)23(24)27)21-13-20(29-14-30-21)31-15-5-6-16(17(11-15)36-2)34-9-7-28-8-10-34/h5-6,11-14,28H,7-10H2,1-4H3,(H,32,35)(H,29,30,31)
InChIKeyQGCZBQIJNJNESJ-UHFFFAOYSA-N
MW562.46 g/mol
LogP4.63
Rot. Bonds8

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-methylurea

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-methylurea (PubChem CID 145348552) has the molecular formula C25H29Cl2N7O4 and a molecular weight of 562.46 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-methylurea
PubChem CID145348552
Molecular FormulaC25H29Cl2N7O4
Molecular Weight562.46 g/mol
Exact Mass561.17
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-methylurea
SMILESCOc1cc(Nc2cc(N(C)C(=O)Nc3c(Cl)c(OC)cc(OC)c3Cl)ncn2)ccc1N1CCNCC1
InChIInChI=1S/C25H29Cl2N7O4/c1-33(25(35)32-24-22(26)18(37-3)12-19(38-4)23(24)27)21-13-20(29-14-30-21)31-15-5-6-16(17(11-15)36-2)34-9-7-28-8-10-34/h5-6,11-14,28H,7-10H2,1-4H3,(H,32,35)(H,29,30,31)
InChIKeyQGCZBQIJNJNESJ-UHFFFAOYSA-N
XLogP4.63
TPSA113.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.46
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea;ethane
CID 166113033
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
1-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-3-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea
CID 174216516
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-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]urea
CID 87129194
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
3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea
CID 164788089
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
N-[2-[[6-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide
CID 163582320
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
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

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-methylurea?
The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-methylurea (CID 145348552) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-methylurea.
What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-methylurea?
The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-methylurea is COc1cc(Nc2cc(N(C)C(=O)Nc3c(Cl)c(OC)cc(OC)c3Cl)ncn2)ccc1N1CCNCC1.
What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-methylurea?
The InChIKey is QGCZBQIJNJNESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N7O4/c1-33(25(35)32-24-22(26)18(37-3)12-19(38-4)23(24)27)21-13-20(29-14-30-21)31-15-5-6-16(17(11-15)36-2)34-9-7-28-8-10-34/h5-6,11-14,28H,7-10H2,1-4H3,(H,32,35)(H,29,30,31).
What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-methylurea?
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-methylurea has a molecular weight of 562.46 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-(3-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]-1-methylurea is sourced from PubChem (CID 145348552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).