1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea

C22H29ClN6OS — CID 133197173

IUPAC1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
SMILESCC1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccccc3Cl)n2)C1
InChIInChI=1S/C22H29ClN6OS/c1-16-5-4-8-29(15-16)20-13-19(28-9-11-30-12-10-28)25-21(26-20)27-22(31)24-14-17-6-2-3-7-18(17)23/h2-3,6-7,13,16H,4-5,8-12,14-15H2,1H3,(H2,24,25,26,27,31)
InChIKeyAFXJVNHOSZLANF-UHFFFAOYSA-N
MW461.04 g/mol
LogP3.69
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea

1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea (PubChem CID 133197173) has the molecular formula C22H29ClN6OS and a molecular weight of 461.04 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
PubChem CID133197173
Molecular FormulaC22H29ClN6OS
Molecular Weight461.04 g/mol
Exact Mass460.18
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
SMILESCC1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccccc3Cl)n2)C1
InChIInChI=1S/C22H29ClN6OS/c1-16-5-4-8-29(15-16)20-13-19(28-9-11-30-12-10-28)25-21(26-20)27-22(31)24-14-17-6-2-3-7-18(17)23/h2-3,6-7,13,16H,4-5,8-12,14-15H2,1H3,(H2,24,25,26,27,31)
InChIKeyAFXJVNHOSZLANF-UHFFFAOYSA-N
XLogP3.69
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.04
LogP ≤ 53.69
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-[(2-chlorophenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100781949
1-[(2-chlorophenyl)methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100781843
1-[(2-chlorophenyl)methyl]-3-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100782054
1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133197065
1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047082
1-[(2-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100781899
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-chlorophenyl)methyl]thiourea
CID 100782030
1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 133197210
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777560

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea (CID 133197173) is 1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea is CC1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccccc3Cl)n2)C1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The InChIKey is AFXJVNHOSZLANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6OS/c1-16-5-4-8-29(15-16)20-13-19(28-9-11-30-12-10-28)25-21(26-20)27-22(31)24-14-17-6-2-3-7-18(17)23/h2-3,6-7,13,16H,4-5,8-12,14-15H2,1H3,(H2,24,25,26,27,31).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea has a molecular weight of 461.04 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 133197173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).