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

C24H34N6OS — CID 100785520

IUPAC1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
SMILESS=C(NCCCc1ccccc1)Nc1nc(N2CCCCCC2)cc(N2CCOCC2)n1
InChIInChI=1S/C24H34N6OS/c32-24(25-12-8-11-20-9-4-3-5-10-20)28-23-26-21(29-13-6-1-2-7-14-29)19-22(27-23)30-15-17-31-18-16-30/h3-5,9-10,19H,1-2,6-8,11-18H2,(H2,25,26,27,28,32)
InChIKeyUWRXKPZJAXXOOI-UHFFFAOYSA-N
MW454.64 g/mol
LogP3.61
Rot. Bonds7

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

1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea (PubChem CID 100785520) has the molecular formula C24H34N6OS and a molecular weight of 454.64 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
PubChem CID100785520
Molecular FormulaC24H34N6OS
Molecular Weight454.64 g/mol
Exact Mass454.25
IUPAC Name1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
SMILESS=C(NCCCc1ccccc1)Nc1nc(N2CCCCCC2)cc(N2CCOCC2)n1
InChIInChI=1S/C24H34N6OS/c32-24(25-12-8-11-20-9-4-3-5-10-20)28-23-26-21(29-13-6-1-2-7-14-29)19-22(27-23)30-15-17-31-18-16-30/h3-5,9-10,19H,1-2,6-8,11-18H2,(H2,25,26,27,28,32)
InChIKeyUWRXKPZJAXXOOI-UHFFFAOYSA-N
XLogP3.61
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(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-morpholin-4-yl-6-phenoxypyrimidin-2-yl)-3-(3-phenylpropyl)thiourea
CID 100785522
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785407
1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785572
1-[4-(azepan-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100785867
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777554
1-[(2-chlorophenyl)methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100781843
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100786048
1-[4-(1,3-dihydroisoindol-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777578
1-benzyl-3-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100780982

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea (CID 100785520) is 1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea is S=C(NCCCc1ccccc1)Nc1nc(N2CCCCCC2)cc(N2CCOCC2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea?
The InChIKey is UWRXKPZJAXXOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6OS/c32-24(25-12-8-11-20-9-4-3-5-10-20)28-23-26-21(29-13-6-1-2-7-14-29)19-22(27-23)30-15-17-31-18-16-30/h3-5,9-10,19H,1-2,6-8,11-18H2,(H2,25,26,27,28,32).
What are the key properties of 1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea?
1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea has a molecular weight of 454.64 g/mol, XLogP of 3.61, 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-morpholin-4-ylpyrimidin-2-yl]-3-(3-phenylpropyl)thiourea is sourced from PubChem (CID 100785520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).