1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea

C23H39N7OS — CID 100777637

IUPAC1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCCN3CCOCC3)n2)CC1
InChIInChI=1S/C23H39N7OS/c1-18-6-10-29(11-7-18)20-17-21(30-9-4-3-5-19(30)2)26-22(25-20)27-23(32)24-8-12-28-13-15-31-16-14-28/h17-19H,3-16H2,1-2H3,(H2,24,25,26,27,32)/t19-/m0/s1
InChIKeySBAOEYUGCIXCAW-IBGZPJMESA-N
MW461.68 g/mol
LogP2.71
Rot. Bonds6

About 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea

1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 100777637) has the molecular formula C23H39N7OS and a molecular weight of 461.68 g/mol. Its IUPAC name is 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID100777637
Molecular FormulaC23H39N7OS
Molecular Weight461.68 g/mol
Exact Mass461.29
IUPAC Name1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCCN3CCOCC3)n2)CC1
InChIInChI=1S/C23H39N7OS/c1-18-6-10-29(11-7-18)20-17-21(30-9-4-3-5-19(30)2)26-22(25-20)27-23(32)24-8-12-28-13-15-31-16-14-28/h17-19H,3-16H2,1-2H3,(H2,24,25,26,27,32)/t19-/m0/s1
InChIKeySBAOEYUGCIXCAW-IBGZPJMESA-N
XLogP2.71
TPSA68.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.68
LogP ≤ 52.71
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-[(2R)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 125048130
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777662
1-[4-methyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777803
1-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 133254398
1-ethyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125048480
1-(2-methoxyethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125049132
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777560
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777554
1-[4-(3,5-dimethylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 133254402
1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 125048634
1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100777262
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777730

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea (CID 100777637) is 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea is CC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCCN3CCOCC3)n2)CC1.
What is the InChIKey of 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is SBAOEYUGCIXCAW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H39N7OS/c1-18-6-10-29(11-7-18)20-17-21(30-9-4-3-5-19(30)2)26-22(25-20)27-23(32)24-8-12-28-13-15-31-16-14-28/h17-19H,3-16H2,1-2H3,(H2,24,25,26,27,32)/t19-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 461.68 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 100777637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).