1-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea

C24H33N5OS — CID 100789419

IUPAC1-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
SMILESCc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1
InChIInChI=1S/C24H33N5OS/c1-18-7-6-12-29(16-18)21-15-19(2)26-22(27-21)28-23(31)25-17-24(10-13-30-14-11-24)20-8-4-3-5-9-20/h3-5,8-9,15,18H,6-7,10-14,16-17H2,1-2H3,(H2,25,26,27,28,31)/t18-/m1/s1
InChIKeyFBXPHYUHSMJEJF-GOSISDBHSA-N
MW439.63 g/mol
LogP4.06
Rot. Bonds5

About 1-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea

1-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea (PubChem CID 100789419) has the molecular formula C24H33N5OS and a molecular weight of 439.63 g/mol. Its IUPAC name is 1-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
PubChem CID100789419
Molecular FormulaC24H33N5OS
Molecular Weight439.63 g/mol
Exact Mass439.24
IUPAC Name1-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
SMILESCc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1
InChIInChI=1S/C24H33N5OS/c1-18-7-6-12-29(16-18)21-15-19(2)26-22(27-21)28-23(31)25-17-24(10-13-30-14-11-24)20-8-4-3-5-9-20/h3-5,8-9,15,18H,6-7,10-14,16-17H2,1-2H3,(H2,25,26,27,28,31)/t18-/m1/s1
InChIKeyFBXPHYUHSMJEJF-GOSISDBHSA-N
XLogP4.06
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 125046295
1-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 125046866
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789314
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789422
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100789607
1-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133179423
1-[4-(azepan-1-yl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789380
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789378
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133178963
1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
CID 100790181
1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786356
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133179016

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
The IUPAC name of 1-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea (CID 100789419) is 1-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
The canonical SMILES for 1-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea is Cc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1.
What is the InChIKey of 1-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
The InChIKey is FBXPHYUHSMJEJF-GOSISDBHSA-N. The full InChI is InChI=1S/C24H33N5OS/c1-18-7-6-12-29(16-18)21-15-19(2)26-22(27-21)28-23(31)25-17-24(10-13-30-14-11-24)20-8-4-3-5-9-20/h3-5,8-9,15,18H,6-7,10-14,16-17H2,1-2H3,(H2,25,26,27,28,31)/t18-/m1/s1.
What are the key properties of 1-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea?
1-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea has a molecular weight of 439.63 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea is sourced from PubChem (CID 100789419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).