1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea

C23H27N5O2 — CID 69206748

IUPAC1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea
SMILESCc1cccc(NC(=O)N(c2ccccc2)c2ccnc(NC(C)C(C)(C)O)n2)c1
InChIInChI=1S/C23H27N5O2/c1-16-9-8-10-18(15-16)26-22(29)28(19-11-6-5-7-12-19)20-13-14-24-21(27-20)25-17(2)23(3,4)30/h5-15,17,30H,1-4H3,(H,26,29)(H,24,25,27)
InChIKeyCQABNXJLAJPZAO-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.73
Rot. Bonds6

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

1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea (PubChem CID 69206748) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea.

Molecular Properties

Compound Name1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea
PubChem CID69206748
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea
SMILESCc1cccc(NC(=O)N(c2ccccc2)c2ccnc(NC(C)C(C)(C)O)n2)c1
InChIInChI=1S/C23H27N5O2/c1-16-9-8-10-18(15-16)26-22(29)28(19-11-6-5-7-12-19)20-13-14-24-21(27-20)25-17(2)23(3,4)30/h5-15,17,30H,1-4H3,(H,26,29)(H,24,25,27)
InChIKeyCQABNXJLAJPZAO-UHFFFAOYSA-N
XLogP4.73
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea
CID 69209910
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)-1-phenylurea
CID 11560490
1-[3-(dimethylamino)phenyl]-3-(3-methylphenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]urea
CID 69211155
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,4,5-trichlorophenyl)urea
CID 69211218
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(4-methylphenyl)urea
CID 69211666
1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-(4-methylphenyl)-1-phenylurea
CID 69206727
3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69211341
3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea
CID 11719217
1-[3-(dimethylamino)phenyl]-3-(4-methylphenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69208100
1-(4-fluorophenyl)-3-phenyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]urea
CID 69211309
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea
CID 69273856
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 11597901

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea?
The IUPAC name of 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea (CID 69206748) is 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea.
What is the SMILES notation for 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea?
The canonical SMILES for 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea is Cc1cccc(NC(=O)N(c2ccccc2)c2ccnc(NC(C)C(C)(C)O)n2)c1.
What is the InChIKey of 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea?
The InChIKey is CQABNXJLAJPZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-16-9-8-10-18(15-16)26-22(29)28(19-11-6-5-7-12-19)20-13-14-24-21(27-20)25-17(2)23(3,4)30/h5-15,17,30H,1-4H3,(H,26,29)(H,24,25,27).
What are the key properties of 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea?
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea has a molecular weight of 405.50 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea is sourced from PubChem (CID 69206748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).