1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea

C21H29N7OS — CID 133197210

IUPAC1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
SMILESCC1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3cccnc3)n2)C1
InChIInChI=1S/C21H29N7OS/c1-16-4-3-7-28(15-16)19-12-18(27-8-10-29-11-9-27)24-20(25-19)26-21(30)23-14-17-5-2-6-22-13-17/h2,5-6,12-13,16H,3-4,7-11,14-15H2,1H3,(H2,23,24,25,26,30)
InChIKeyONDAQFMXLVKVKK-UHFFFAOYSA-N
MW427.58 g/mol
LogP2.43
Rot. Bonds5

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

1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 133197210) has the molecular formula C21H29N7OS and a molecular weight of 427.58 g/mol. Its IUPAC name is 1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
PubChem CID133197210
Molecular FormulaC21H29N7OS
Molecular Weight427.58 g/mol
Exact Mass427.22
IUPAC Name1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
SMILESCC1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3cccnc3)n2)C1
InChIInChI=1S/C21H29N7OS/c1-16-4-3-7-28(15-16)19-12-18(27-8-10-29-11-9-27)24-20(25-19)26-21(30)23-14-17-5-2-6-22-13-17/h2,5-6,12-13,16H,3-4,7-11,14-15H2,1H3,(H2,23,24,25,26,30)
InChIKeyONDAQFMXLVKVKK-UHFFFAOYSA-N
XLogP2.43
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 133197207
1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782373
1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133197065
1-[4-(2-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 133197211
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782300
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782229
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782362
1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782343
1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133197173
1-[4-morpholin-4-yl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782311
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea (CID 133197210) is 1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea is CC1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3cccnc3)n2)C1.
What is the InChIKey of 1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is ONDAQFMXLVKVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7OS/c1-16-4-3-7-28(15-16)19-12-18(27-8-10-29-11-9-27)24-20(25-19)26-21(30)23-14-17-5-2-6-22-13-17/h2,5-6,12-13,16H,3-4,7-11,14-15H2,1H3,(H2,23,24,25,26,30).
What are the key properties of 1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea?
1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 427.58 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 133197210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).