1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea

C34H45N7S — CID 100787979

IUPAC1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
SMILESS=C(NCC1(c2ccccc2)CCCCC1)Nc1nc(N2CCCCCC2)cc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C34H45N7S/c42-33(35-27-34(18-10-5-11-19-34)28-14-6-3-7-15-28)38-32-36-30(40-20-12-1-2-13-21-40)26-31(37-32)41-24-22-39(23-25-41)29-16-8-4-9-17-29/h3-4,6-9,14-17,26H,1-2,5,10-13,18-25,27H2,(H2,35,36,37,38,42)
InChIKeyVQDXIGCGNGOEND-UHFFFAOYSA-N
MW583.85 g/mol
LogP6.37
Rot. Bonds7

About 1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea

1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea (PubChem CID 100787979) has the molecular formula C34H45N7S and a molecular weight of 583.85 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
PubChem CID100787979
Molecular FormulaC34H45N7S
Molecular Weight583.85 g/mol
Exact Mass583.35
IUPAC Name1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
SMILESS=C(NCC1(c2ccccc2)CCCCC1)Nc1nc(N2CCCCCC2)cc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C34H45N7S/c42-33(35-27-34(18-10-5-11-19-34)28-14-6-3-7-15-28)38-32-36-30(40-20-12-1-2-13-21-40)26-31(37-32)41-24-22-39(23-25-41)29-16-8-4-9-17-29/h3-4,6-9,14-17,26H,1-2,5,10-13,18-25,27H2,(H2,35,36,37,38,42)
InChIKeyVQDXIGCGNGOEND-UHFFFAOYSA-N
XLogP6.37
TPSA59.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.85
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-phenylcyclopentyl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100786268
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786398
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100788924
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100786620
1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(3-chlorophenyl)cyclopentyl]methyl]thiourea
CID 100787646
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787213
1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133178802
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787867
1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786271
1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787919
1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787219
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787816

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea (CID 100787979) is 1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea is S=C(NCC1(c2ccccc2)CCCCC1)Nc1nc(N2CCCCCC2)cc(N2CCN(c3ccccc3)CC2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea?
The InChIKey is VQDXIGCGNGOEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7S/c42-33(35-27-34(18-10-5-11-19-34)28-14-6-3-7-15-28)38-32-36-30(40-20-12-1-2-13-21-40)26-31(37-32)41-24-22-39(23-25-41)29-16-8-4-9-17-29/h3-4,6-9,14-17,26H,1-2,5,10-13,18-25,27H2,(H2,35,36,37,38,42).
What are the key properties of 1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea?
1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea has a molecular weight of 583.85 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea is sourced from PubChem (CID 100787979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).