1-tert-butyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea

C20H34N6OS — CID 100776350

IUPAC1-tert-butyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
SMILESC[C@@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NC(C)(C)C)n2)C1
InChIInChI=1S/C20H34N6OS/c1-14-10-15(2)13-26(12-14)17-11-16(25-6-8-27-9-7-25)21-18(22-17)23-19(28)24-20(3,4)5/h11,14-15H,6-10,12-13H2,1-5H3,(H2,21,22,23,24,28)/t14-,15-/m1/s1
InChIKeyDSCATBZQOLBCCR-HUUCEWRRSA-N
MW406.60 g/mol
LogP2.88
Rot. Bonds3

About 1-tert-butyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea

1-tert-butyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea (PubChem CID 100776350) has the molecular formula C20H34N6OS and a molecular weight of 406.60 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
PubChem CID100776350
Molecular FormulaC20H34N6OS
Molecular Weight406.60 g/mol
Exact Mass406.25
IUPAC Name1-tert-butyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
SMILESC[C@@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NC(C)(C)C)n2)C1
InChIInChI=1S/C20H34N6OS/c1-14-10-15(2)13-26(12-14)17-11-16(25-6-8-27-9-7-25)21-18(22-17)23-19(28)24-20(3,4)5/h11,14-15H,6-10,12-13H2,1-5H3,(H2,21,22,23,24,28)/t14-,15-/m1/s1
InChIKeyDSCATBZQOLBCCR-HUUCEWRRSA-N
XLogP2.88
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 52.88
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-tert-butyl-3-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100776678
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 100775794
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-propylthiourea
CID 100774679
1-tert-butyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100776557
1-cyclohexyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100790971
1-tert-butyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 133254323
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-chlorophenyl)methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100781528
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778104
1-[4-(3,5-dimethylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 133254402
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100791783
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-tert-butyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-tert-butyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea (CID 100776350) is 1-tert-butyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea is C[C@@H]1C[C@@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NC(C)(C)C)n2)C1.
What is the InChIKey of 1-tert-butyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
The InChIKey is DSCATBZQOLBCCR-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H34N6OS/c1-14-10-15(2)13-26(12-14)17-11-16(25-6-8-27-9-7-25)21-18(22-17)23-19(28)24-20(3,4)5/h11,14-15H,6-10,12-13H2,1-5H3,(H2,21,22,23,24,28)/t14-,15-/m1/s1.
What are the key properties of 1-tert-butyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea?
1-tert-butyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea has a molecular weight of 406.60 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100776350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).