1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea

C22H37N7OS — CID 100777560

IUPAC1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESC[C@@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)NCCN3CCOCC3)n2)C1
InChIInChI=1S/C22H37N7OS/c1-18-6-5-10-29(17-18)20-16-19(28-8-3-2-4-9-28)24-21(25-20)26-22(31)23-7-11-27-12-14-30-15-13-27/h16,18H,2-15,17H2,1H3,(H2,23,24,25,26,31)/t18-/m1/s1
InChIKeyUBGKVXHCZWLJFE-GOSISDBHSA-N
MW447.65 g/mol
LogP2.32
Rot. Bonds6

About 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea

1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 100777560) has the molecular formula C22H37N7OS and a molecular weight of 447.65 g/mol. Its IUPAC name is 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID100777560
Molecular FormulaC22H37N7OS
Molecular Weight447.65 g/mol
Exact Mass447.28
IUPAC Name1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESC[C@@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)NCCN3CCOCC3)n2)C1
InChIInChI=1S/C22H37N7OS/c1-18-6-5-10-29(17-18)20-16-19(28-8-3-2-4-9-28)24-21(25-20)26-22(31)23-7-11-27-12-14-30-15-13-27/h16,18H,2-15,17H2,1H3,(H2,23,24,25,26,31)/t18-/m1/s1
InChIKeyUBGKVXHCZWLJFE-GOSISDBHSA-N
XLogP2.32
TPSA68.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 52.32
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-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 125048634
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777730
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-(3,5-dimethylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 133254402
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777554
1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777604
1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propylthiourea
CID 100774788
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777586
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777637
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-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea (CID 100777560) is 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea is C[C@@H]1CCCN(c2cc(N3CCCCC3)nc(NC(=S)NCCN3CCOCC3)n2)C1.
What is the InChIKey of 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is UBGKVXHCZWLJFE-GOSISDBHSA-N. The full InChI is InChI=1S/C22H37N7OS/c1-18-6-5-10-29(17-18)20-16-19(28-8-3-2-4-9-28)24-21(25-20)26-22(31)23-7-11-27-12-14-30-15-13-27/h16,18H,2-15,17H2,1H3,(H2,23,24,25,26,31)/t18-/m1/s1.
What are the key properties of 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 447.65 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 100777560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).