1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(2-methylphenyl)urea

C24H29N5O3 — CID 11590182

IUPAC1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(2-methylphenyl)urea
SMILESCOc1ccc(N(C(=O)Nc2ccccc2C)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1
InChIInChI=1S/C24H29N5O3/c1-16-8-6-7-9-20(16)27-23(30)29(18-10-12-19(32-5)13-11-18)21-14-15-25-22(28-21)26-17(2)24(3,4)31/h6-15,17,31H,1-5H3,(H,27,30)(H,25,26,28)/t17-/m0/s1
InChIKeyCISHPNJYQLAHNX-KRWDZBQOSA-N
MW435.53 g/mol
LogP4.74
Rot. Bonds7

About 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(2-methylphenyl)urea

1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(2-methylphenyl)urea (PubChem CID 11590182) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(2-methylphenyl)urea
PubChem CID11590182
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(2-methylphenyl)urea
SMILESCOc1ccc(N(C(=O)Nc2ccccc2C)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1
InChIInChI=1S/C24H29N5O3/c1-16-8-6-7-9-20(16)27-23(30)29(18-10-12-19(32-5)13-11-18)21-14-15-25-22(28-21)26-17(2)24(3,4)31/h6-15,17,31H,1-5H3,(H,27,30)(H,25,26,28)/t17-/m0/s1
InChIKeyCISHPNJYQLAHNX-KRWDZBQOSA-N
XLogP4.74
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(2-methylphenyl)urea?
The IUPAC name of 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(2-methylphenyl)urea (CID 11590182) is 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(2-methylphenyl)urea is COc1ccc(N(C(=O)Nc2ccccc2C)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1.
What is the InChIKey of 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(2-methylphenyl)urea?
The InChIKey is CISHPNJYQLAHNX-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-16-8-6-7-9-20(16)27-23(30)29(18-10-12-19(32-5)13-11-18)21-14-15-25-22(28-21)26-17(2)24(3,4)31/h6-15,17,31H,1-5H3,(H,27,30)(H,25,26,28)/t17-/m0/s1.
What are the key properties of 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(2-methylphenyl)urea?
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(2-methylphenyl)urea has a molecular weight of 435.53 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(2-methylphenyl)urea is sourced from PubChem (CID 11590182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).