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

C25H31N5O4 — CID 11597901

IUPAC1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]urea
SMILESCOc1ccc(N(C(=O)NCc2ccccc2OC)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1
InChIInChI=1S/C25H31N5O4/c1-17(25(2,3)32)28-23-26-15-14-22(29-23)30(19-10-12-20(33-4)13-11-19)24(31)27-16-18-8-6-7-9-21(18)34-5/h6-15,17,32H,16H2,1-5H3,(H,27,31)(H,26,28,29)/t17-/m0/s1
InChIKeyKYKUJLGXLMCDSN-KRWDZBQOSA-N
MW465.55 g/mol
LogP4.11
Rot. Bonds9

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

1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]urea (PubChem CID 11597901) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]urea
PubChem CID11597901
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]urea
SMILESCOc1ccc(N(C(=O)NCc2ccccc2OC)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1
InChIInChI=1S/C25H31N5O4/c1-17(25(2,3)32)28-23-26-15-14-22(29-23)30(19-10-12-20(33-4)13-11-19)24(31)27-16-18-8-6-7-9-21(18)34-5/h6-15,17,32H,16H2,1-5H3,(H,27,31)(H,26,28,29)/t17-/m0/s1
InChIKeyKYKUJLGXLMCDSN-KRWDZBQOSA-N
XLogP4.11
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-propylurea
CID 69113893
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2-methoxyethyl)-1-(4-methoxyphenyl)urea
CID 69113303
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-methylurea
CID 142684791
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(3-methoxypropyl)urea
CID 69113667
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(4-methylphenyl)urea
CID 69211666
1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-[(2,4,6-trichlorophenyl)methyl]urea
CID 69211408
1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea
CID 69211152
1-(4-fluorophenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69113282
1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-methylurea
CID 11551940
1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69211714
1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea
CID 69210956

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-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]urea (CID 11597901) is 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]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-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]urea is COc1ccc(N(C(=O)NCc2ccccc2OC)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-methoxyphenyl)methyl]urea?
The InChIKey is KYKUJLGXLMCDSN-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-17(25(2,3)32)28-23-26-15-14-22(29-23)30(19-10-12-20(33-4)13-11-19)24(31)27-16-18-8-6-7-9-21(18)34-5/h6-15,17,32H,16H2,1-5H3,(H,27,31)(H,26,28,29)/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-methoxyphenyl)methyl]urea?
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]urea has a molecular weight of 465.55 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-methoxyphenyl)methyl]urea is sourced from PubChem (CID 11597901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).