2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide

C16H27N5O2 — CID 140838001

IUPAC2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide
SMILES[2H]c1nc(NC(C)(C)C)[nH]/c(=N\C2C([2H])C([2H])C(C)C(O)C2([2H])[2H])c1C(N)=O
InChIInChI=1S/C16H27N5O2/c1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/i5D,6D,7D2,8D
InChIKeyQBBRJRLJWXRSHQ-AHWSHGCKSA-N
MW326.46 g/mol
LogP1.17
Rot. Bonds3

About 2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide

2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide (PubChem CID 140838001) has the molecular formula C16H27N5O2 and a molecular weight of 326.46 g/mol. Its IUPAC name is 2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide
PubChem CID140838001
Molecular FormulaC16H27N5O2
Molecular Weight326.46 g/mol
Exact Mass326.25
IUPAC Name2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide
SMILES[2H]c1nc(NC(C)(C)C)[nH]/c(=N\C2C([2H])C([2H])C(C)C(O)C2([2H])[2H])c1C(N)=O
InChIInChI=1S/C16H27N5O2/c1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/i5D,6D,7D2,8D
InChIKeyQBBRJRLJWXRSHQ-AHWSHGCKSA-N
XLogP1.17
TPSA116.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide (CID 140838001) is 2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide is [2H]c1nc(NC(C)(C)C)[nH]/c(=N\C2C([2H])C([2H])C(C)C(O)C2([2H])[2H])c1C(N)=O.
What is the InChIKey of 2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide?
The InChIKey is QBBRJRLJWXRSHQ-AHWSHGCKSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/i5D,6D,7D2,8D.
What are the key properties of 2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide?
2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide has a molecular weight of 326.46 g/mol, XLogP of 1.17, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 140838001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).