5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide

C12H18ClN3O4 — CID 107847429

IUPAC5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCC(C)c1ncc(Cl)c(C(=O)NC(CO)(CO)CO)n1
InChIInChI=1S/C12H18ClN3O4/c1-7(2)10-14-3-8(13)9(15-10)11(20)16-12(4-17,5-18)6-19/h3,7,17-19H,4-6H2,1-2H3,(H,16,20)
InChIKeyXBKQRSOWHJYCMH-UHFFFAOYSA-N
MW303.75 g/mol
LogP-0.30
Rot. Bonds6

About 5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide

5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 107847429) has the molecular formula C12H18ClN3O4 and a molecular weight of 303.75 g/mol. Its IUPAC name is 5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide
PubChem CID107847429
Molecular FormulaC12H18ClN3O4
Molecular Weight303.75 g/mol
Exact Mass303.10
IUPAC Name5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCC(C)c1ncc(Cl)c(C(=O)NC(CO)(CO)CO)n1
InChIInChI=1S/C12H18ClN3O4/c1-7(2)10-14-3-8(13)9(15-10)11(20)16-12(4-17,5-18)6-19/h3,7,17-19H,4-6H2,1-2H3,(H,16,20)
InChIKeyXBKQRSOWHJYCMH-UHFFFAOYSA-N
XLogP-0.30
TPSA115.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 62517983
N-(1-amino-2-methylpropan-2-yl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide;hydrochloride
CID 119521608
N'-acetyl-5-chloro-2-propan-2-ylpyrimidine-4-carbohydrazide
CID 62047155
2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoic acid
CID 55032602
5-chloro-N-(1-hydroxy-3-methylbutan-2-yl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 79250102
5-chloro-N-(5-hydroxypentyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 107317162
5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 79249652
5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide
CID 47459112
5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 102904944
5-chloro-N-(2-cyclopentylethyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 47459372
N-(2-aminoethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide;hydrochloride
CID 119382250
5-chloro-N-(2-methylsulfanylethyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 62020193

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide (CID 107847429) is 5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide is CC(C)c1ncc(Cl)c(C(=O)NC(CO)(CO)CO)n1.
What is the InChIKey of 5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide?
The InChIKey is XBKQRSOWHJYCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O4/c1-7(2)10-14-3-8(13)9(15-10)11(20)16-12(4-17,5-18)6-19/h3,7,17-19H,4-6H2,1-2H3,(H,16,20).
What are the key properties of 5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide?
5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 303.75 g/mol, XLogP of -0.30, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 107847429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).