1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-(3-phenylpropyl)thiourea

C21H29N5OS — CID 100785407

IUPAC1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
SMILESCOc1cc(N2CCCCCC2)nc(NC(=S)NCCCc2ccccc2)n1
InChIInChI=1S/C21H29N5OS/c1-27-19-16-18(26-14-7-2-3-8-15-26)23-20(24-19)25-21(28)22-13-9-12-17-10-5-4-6-11-17/h4-6,10-11,16H,2-3,7-9,12-15H2,1H3,(H2,22,23,24,25,28)
InChIKeyZEOIPNWMLUCMMG-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.78
Rot. Bonds7

About 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-(3-phenylpropyl)thiourea

1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-(3-phenylpropyl)thiourea (PubChem CID 100785407) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-(3-phenylpropyl)thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
PubChem CID100785407
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
SMILESCOc1cc(N2CCCCCC2)nc(NC(=S)NCCCc2ccccc2)n1
InChIInChI=1S/C21H29N5OS/c1-27-19-16-18(26-14-7-2-3-8-15-26)23-20(24-19)25-21(28)22-13-9-12-17-10-5-4-6-11-17/h4-6,10-11,16H,2-3,7-9,12-15H2,1H3,(H2,22,23,24,25,28)
InChIKeyZEOIPNWMLUCMMG-UHFFFAOYSA-N
XLogP3.78
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785393
1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785520
1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785572
1-(4-chloro-6-methoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea
CID 100785748
1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100785867
1-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea
CID 100785522
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781041
1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783775
1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 133197486
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785502
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785499
1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776970

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-(3-phenylpropyl)thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-(3-phenylpropyl)thiourea (CID 100785407) is 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-(3-phenylpropyl)thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-(3-phenylpropyl)thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-(3-phenylpropyl)thiourea is COc1cc(N2CCCCCC2)nc(NC(=S)NCCCc2ccccc2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-(3-phenylpropyl)thiourea?
The InChIKey is ZEOIPNWMLUCMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-27-19-16-18(26-14-7-2-3-8-15-26)23-20(24-19)25-21(28)22-13-9-12-17-10-5-4-6-11-17/h4-6,10-11,16H,2-3,7-9,12-15H2,1H3,(H2,22,23,24,25,28).
What are the key properties of 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-(3-phenylpropyl)thiourea?
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-(3-phenylpropyl)thiourea has a molecular weight of 399.56 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-(3-phenylpropyl)thiourea is sourced from PubChem (CID 100785407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).