1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-methylurea

C17H23N5O3 — CID 11551940

IUPAC1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-methylurea
SMILESCNC(=O)N(c1ccc(OC)cc1)c1ccnc(N[C@@H](C)COC)n1
InChIInChI=1S/C17H23N5O3/c1-12(11-24-3)20-16-19-10-9-15(21-16)22(17(23)18-2)13-5-7-14(25-4)8-6-13/h5-10,12H,11H2,1-4H3,(H,18,23)(H,19,20,21)/t12-/m0/s1
InChIKeyKXSBPKMBNOPDOZ-LBPRGKRZSA-N
MW345.40 g/mol
LogP2.41
Rot. Bonds7

About 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-methylurea

1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-methylurea (PubChem CID 11551940) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-methylurea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-methylurea
PubChem CID11551940
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-methylurea
SMILESCNC(=O)N(c1ccc(OC)cc1)c1ccnc(N[C@@H](C)COC)n1
InChIInChI=1S/C17H23N5O3/c1-12(11-24-3)20-16-19-10-9-15(21-16)22(17(23)18-2)13-5-7-14(25-4)8-6-13/h5-10,12H,11H2,1-4H3,(H,18,23)(H,19,20,21)/t12-/m0/s1
InChIKeyKXSBPKMBNOPDOZ-LBPRGKRZSA-N
XLogP2.41
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylpropyl)urea
CID 11617980
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-methylurea
CID 142684791
1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2,3,5-trifluorophenyl)urea
CID 69208279
3-(2,5-dichlorophenyl)-1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea
CID 69211139
1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea
CID 69118147
1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea
CID 69211152
1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea
CID 11501394
3-butan-2-yl-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
CID 11667933
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2-methoxyethyl)-1-(4-methoxyphenyl)urea
CID 69113303
1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-propylurea
CID 69113269
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(3-methoxypropyl)urea
CID 69113667
1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(4-methylphenyl)-1-phenylurea
CID 69206727

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-methylurea?
The IUPAC name of 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-methylurea (CID 11551940) is 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-methylurea.
What is the SMILES notation for 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-methylurea?
The canonical SMILES for 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-methylurea is CNC(=O)N(c1ccc(OC)cc1)c1ccnc(N[C@@H](C)COC)n1.
What is the InChIKey of 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-methylurea?
The InChIKey is KXSBPKMBNOPDOZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-12(11-24-3)20-16-19-10-9-15(21-16)22(17(23)18-2)13-5-7-14(25-4)8-6-13/h5-10,12H,11H2,1-4H3,(H,18,23)(H,19,20,21)/t12-/m0/s1.
What are the key properties of 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-methylurea?
1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-methylurea has a molecular weight of 345.40 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-methylurea is sourced from PubChem (CID 11551940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).