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

C12H17ClN4O2 — CID 140838109

IUPAC2-chloro-4-deuterio-6-[2,2,3,5,5-pentadeuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide
SMILES[2H]c1nc(Cl)[nH]/c(=N\C2CC([2H])([2H])C(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)/i1D3,2D2,4D2,5D,9D
InChIKeyULQHZXRYTWQLSD-YIKLFECXSA-N
MW293.80 g/mol
LogP0.61
Rot. Bonds3

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

2-chloro-4-deuterio-6-[2,2,3,5,5-pentadeuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide (PubChem CID 140838109) has the molecular formula C12H17ClN4O2 and a molecular weight of 293.80 g/mol. Its IUPAC name is 2-chloro-4-deuterio-6-[2,2,3,5,5-pentadeuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-chloro-4-deuterio-6-[2,2,3,5,5-pentadeuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide
PubChem CID140838109
Molecular FormulaC12H17ClN4O2
Molecular Weight293.80 g/mol
Exact Mass293.16
IUPAC Name2-chloro-4-deuterio-6-[2,2,3,5,5-pentadeuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide
SMILES[2H]c1nc(Cl)[nH]/c(=N\C2CC([2H])([2H])C(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)/i1D3,2D2,4D2,5D,9D
InChIKeyULQHZXRYTWQLSD-YIKLFECXSA-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 ≤ 500293.80
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-[2,2,3,5,5-pentadeuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-chloro-4-deuterio-6-[2,2,3,5,5-pentadeuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide (CID 140838109) is 2-chloro-4-deuterio-6-[2,2,3,5,5-pentadeuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-chloro-4-deuterio-6-[2,2,3,5,5-pentadeuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-chloro-4-deuterio-6-[2,2,3,5,5-pentadeuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide is [2H]c1nc(Cl)[nH]/c(=N\C2CC([2H])([2H])C(C([2H])([2H])[2H])C([2H])(O)C2([2H])[2H])c1C(N)=O.
What is the InChIKey of 2-chloro-4-deuterio-6-[2,2,3,5,5-pentadeuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide?
The InChIKey is ULQHZXRYTWQLSD-YIKLFECXSA-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)/i1D3,2D2,4D2,5D,9D.
What are the key properties of 2-chloro-4-deuterio-6-[2,2,3,5,5-pentadeuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide?
2-chloro-4-deuterio-6-[2,2,3,5,5-pentadeuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide has a molecular weight of 293.80 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-[2,2,3,5,5-pentadeuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 140838109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).