2-[(5-hydroxy-4-methylpentyl)amino]-6-methylpyrimidine-4-carboxylic acid

C12H19N3O3 — CID 106162734

IUPAC2-[(5-hydroxy-4-methylpentyl)amino]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(NCCCC(C)CO)n1
InChIInChI=1S/C12H19N3O3/c1-8(7-16)4-3-5-13-12-14-9(2)6-10(15-12)11(17)18/h6,8,16H,3-5,7H2,1-2H3,(H,17,18)(H,13,14,15)
InChIKeySMVDDROGWYFMAL-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.30
Rot. Bonds7

About 2-[(5-hydroxy-4-methylpentyl)amino]-6-methylpyrimidine-4-carboxylic acid

2-[(5-hydroxy-4-methylpentyl)amino]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 106162734) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[(5-hydroxy-4-methylpentyl)amino]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(5-hydroxy-4-methylpentyl)amino]-6-methylpyrimidine-4-carboxylic acid
PubChem CID106162734
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[(5-hydroxy-4-methylpentyl)amino]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(NCCCC(C)CO)n1
InChIInChI=1S/C12H19N3O3/c1-8(7-16)4-3-5-13-12-14-9(2)6-10(15-12)11(17)18/h6,8,16H,3-5,7H2,1-2H3,(H,17,18)(H,13,14,15)
InChIKeySMVDDROGWYFMAL-UHFFFAOYSA-N
XLogP1.30
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid
CID 106162730
6-methyl-2-(3-methylsulfonylpropylamino)pyrimidine-4-carboxylic acid
CID 107553393
2-(4-hydroxybutan-2-ylamino)-6-methylpyrimidine-4-carboxylic acid
CID 107554311
2-[4-(2-methoxyethoxy)butylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107554351
2-(2-ethylsulfinylethylamino)-6-methylpyrimidine-4-carboxylic acid
CID 107554424
6-methyl-2-(2-thiophen-3-ylethylamino)pyrimidine-4-carboxylic acid
CID 107553518
6-methyl-2-(3-methylbut-2-enylamino)pyrimidine-4-carboxylic acid
CID 106197907
6-methyl-2-(2-methylprop-2-enylamino)pyrimidine-4-carboxylic acid
CID 107554495
6-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylic acid
CID 114152080
2-(2,2-dicyclopropylethylamino)-6-methylpyrimidine-4-carboxylic acid
CID 107554108
6-methyl-2-(2,2,3,3-tetrafluoropropylamino)pyrimidine-4-carboxylic acid
CID 106295667
2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107553220

Frequently Asked Questions

What is the IUPAC name of 2-[(5-hydroxy-4-methylpentyl)amino]-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(5-hydroxy-4-methylpentyl)amino]-6-methylpyrimidine-4-carboxylic acid (CID 106162734) is 2-[(5-hydroxy-4-methylpentyl)amino]-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(5-hydroxy-4-methylpentyl)amino]-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(5-hydroxy-4-methylpentyl)amino]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(NCCCC(C)CO)n1.
What is the InChIKey of 2-[(5-hydroxy-4-methylpentyl)amino]-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is SMVDDROGWYFMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8(7-16)4-3-5-13-12-14-9(2)6-10(15-12)11(17)18/h6,8,16H,3-5,7H2,1-2H3,(H,17,18)(H,13,14,15).
What are the key properties of 2-[(5-hydroxy-4-methylpentyl)amino]-6-methylpyrimidine-4-carboxylic acid?
2-[(5-hydroxy-4-methylpentyl)amino]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxy-4-methylpentyl)amino]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 106162734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).