1-(3-methoxypropyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

C25H37N7OS — CID 100777289

IUPAC1-(3-methoxypropyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
SMILESCOCCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCC[C@@H](C)C2)n1
InChIInChI=1S/C25H37N7OS/c1-20-8-6-12-32(19-20)23-18-22(27-24(28-23)29-25(34)26-11-7-17-33-2)31-15-13-30(14-16-31)21-9-4-3-5-10-21/h3-5,9-10,18,20H,6-8,11-17,19H2,1-2H3,(H2,26,27,28,29,34)/t20-/m1/s1
InChIKeyRSVSUSSLXQNWRG-HXUWFJFHSA-N
MW483.69 g/mol
LogP3.36
Rot. Bonds8

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

1-(3-methoxypropyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 100777289) has the molecular formula C25H37N7OS and a molecular weight of 483.69 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
PubChem CID100777289
Molecular FormulaC25H37N7OS
Molecular Weight483.69 g/mol
Exact Mass483.28
IUPAC Name1-(3-methoxypropyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
SMILESCOCCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCC[C@@H](C)C2)n1
InChIInChI=1S/C25H37N7OS/c1-20-8-6-12-32(19-20)23-18-22(27-24(28-23)29-25(34)26-11-7-17-33-2)31-15-13-30(14-16-31)21-9-4-3-5-10-21/h3-5,9-10,18,20H,6-8,11-17,19H2,1-2H3,(H2,26,27,28,29,34)/t20-/m1/s1
InChIKeyRSVSUSSLXQNWRG-HXUWFJFHSA-N
XLogP3.36
TPSA68.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.69
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-(4-fluorophenyl)propyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100785987
1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
CID 133254361
1-(3-methoxypropyl)-3-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125049254
1-(2-methoxyethyl)-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100776765
1-(3-methoxypropyl)-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100777403
1-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 133252594
1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785572
1-[(2-chlorophenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100781949
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-chlorophenyl)methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100781575

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (CID 100777289) is 1-(3-methoxypropyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is COCCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCC[C@@H](C)C2)n1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
The InChIKey is RSVSUSSLXQNWRG-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H37N7OS/c1-20-8-6-12-32(19-20)23-18-22(27-24(28-23)29-25(34)26-11-7-17-33-2)31-15-13-30(14-16-31)21-9-4-3-5-10-21/h3-5,9-10,18,20H,6-8,11-17,19H2,1-2H3,(H2,26,27,28,29,34)/t20-/m1/s1.
What are the key properties of 1-(3-methoxypropyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?
1-(3-methoxypropyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 483.69 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100777289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).