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

C23H27N5O2 — CID 11560490

IUPAC1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)-1-phenylurea
SMILESCc1ccccc1NC(=O)N(c1ccccc1)c1ccnc(N[C@@H](C)C(C)(C)O)n1
InChIInChI=1S/C23H27N5O2/c1-16-10-8-9-13-19(16)26-22(29)28(18-11-6-5-7-12-18)20-14-15-24-21(27-20)25-17(2)23(3,4)30/h5-15,17,30H,1-4H3,(H,26,29)(H,24,25,27)/t17-/m0/s1
InChIKeyYQZORPOHEZJYMM-KRWDZBQOSA-N
MW405.50 g/mol
LogP4.73
Rot. Bonds6

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

1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)-1-phenylurea (PubChem CID 11560490) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)-1-phenylurea.

Molecular Properties

Compound Name1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)-1-phenylurea
PubChem CID11560490
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)-1-phenylurea
SMILESCc1ccccc1NC(=O)N(c1ccccc1)c1ccnc(N[C@@H](C)C(C)(C)O)n1
InChIInChI=1S/C23H27N5O2/c1-16-10-8-9-13-19(16)26-22(29)28(18-11-6-5-7-12-18)20-14-15-24-21(27-20)25-17(2)23(3,4)30/h5-15,17,30H,1-4H3,(H,26,29)(H,24,25,27)/t17-/m0/s1
InChIKeyYQZORPOHEZJYMM-KRWDZBQOSA-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

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

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Related Compounds

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-phenyl-3-(2,3,4-trifluorophenyl)urea
CID 69208150
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-phenylurea
CID 69206748
3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea
CID 11719217
3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69211341
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-phenyl-3-(2,3,6-trifluorophenyl)urea
CID 69211404
1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2,4,5-trifluorophenyl)urea
CID 69208185
1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69211714
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(4-methylphenyl)urea
CID 69211666
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-methylurea
CID 142684791
3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69112965
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-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)-1-phenylurea?
The IUPAC name of 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)-1-phenylurea (CID 11560490) is 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)-1-phenylurea.
What is the SMILES notation for 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)-1-phenylurea?
The canonical SMILES for 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)-1-phenylurea is Cc1ccccc1NC(=O)N(c1ccccc1)c1ccnc(N[C@@H](C)C(C)(C)O)n1.
What is the InChIKey of 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)-1-phenylurea?
The InChIKey is YQZORPOHEZJYMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-16-10-8-9-13-19(16)26-22(29)28(18-11-6-5-7-12-18)20-14-15-24-21(27-20)25-17(2)23(3,4)30/h5-15,17,30H,1-4H3,(H,26,29)(H,24,25,27)/t17-/m0/s1.
What are the key properties of 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)-1-phenylurea?
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-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-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylphenyl)-1-phenylurea is sourced from PubChem (CID 11560490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).