2-chloro-4-deuterio-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide

C12H17ClN4O2 — CID 140838007

IUPAC2-chloro-4-deuterio-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide
SMILES[2H]c1nc(Cl)[nH]/c(=N\C2([2H])C([2H])([2H])C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])(O)C2([2H])[2H])c1C(N)=O
InChIInChI=1S/C12H17ClN4O2/c1-6-2-3-7(4-9(6)18)16-11-8(10(14)19)5-15-12(13)17-11/h5-7,9,18H,2-4H2,1H3,(H2,14,19)(H,15,16,17)/i1D3,2D2,3D2,4D2,5D,6D,7D,9D
InChIKeyULQHZXRYTWQLSD-DVGKCBEJSA-N
MW297.83 g/mol
LogP0.61
Rot. Bonds3

About 2-chloro-4-deuterio-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide

2-chloro-4-deuterio-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide (PubChem CID 140838007) has the molecular formula C12H17ClN4O2 and a molecular weight of 297.83 g/mol. Its IUPAC name is 2-chloro-4-deuterio-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-chloro-4-deuterio-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide
PubChem CID140838007
Molecular FormulaC12H17ClN4O2
Molecular Weight297.83 g/mol
Exact Mass297.19
IUPAC Name2-chloro-4-deuterio-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide
SMILES[2H]c1nc(Cl)[nH]/c(=N\C2([2H])C([2H])([2H])C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])(O)C2([2H])[2H])c1C(N)=O
InChIInChI=1S/C12H17ClN4O2/c1-6-2-3-7(4-9(6)18)16-11-8(10(14)19)5-15-12(13)17-11/h5-7,9,18H,2-4H2,1H3,(H2,14,19)(H,15,16,17)/i1D3,2D2,3D2,4D2,5D,6D,7D,9D
InChIKeyULQHZXRYTWQLSD-DVGKCBEJSA-N
XLogP0.61
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-deuterio-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-chloro-4-deuterio-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide (CID 140838007) is 2-chloro-4-deuterio-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-chloro-4-deuterio-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-chloro-4-deuterio-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide is [2H]c1nc(Cl)[nH]/c(=N\C2([2H])C([2H])([2H])C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])(O)C2([2H])[2H])c1C(N)=O.
What is the InChIKey of 2-chloro-4-deuterio-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide?
The InChIKey is ULQHZXRYTWQLSD-DVGKCBEJSA-N. The full InChI is InChI=1S/C12H17ClN4O2/c1-6-2-3-7(4-9(6)18)16-11-8(10(14)19)5-15-12(13)17-11/h5-7,9,18H,2-4H2,1H3,(H2,14,19)(H,15,16,17)/i1D3,2D2,3D2,4D2,5D,6D,7D,9D.
What are the key properties of 2-chloro-4-deuterio-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide?
2-chloro-4-deuterio-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide has a molecular weight of 297.83 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-deuterio-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 140838007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).