methyl 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-5-carboxylate

C12H19N3O3 — CID 114214892

IUPACmethyl 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1NC(C)(C)C(C)(C)O
InChIInChI=1S/C12H19N3O3/c1-11(2,12(3,4)17)15-9-8(10(16)18-5)6-13-7-14-9/h6-7,17H,1-5H3,(H,13,14,15)
InChIKeyQAOBNGAHPRXTDD-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.22
Rot. Bonds4

About methyl 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-5-carboxylate

methyl 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-5-carboxylate (PubChem CID 114214892) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-5-carboxylate
PubChem CID114214892
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namemethyl 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1NC(C)(C)C(C)(C)O
InChIInChI=1S/C12H19N3O3/c1-11(2,12(3,4)17)15-9-8(10(16)18-5)6-13-7-14-9/h6-7,17H,1-5H3,(H,13,14,15)
InChIKeyQAOBNGAHPRXTDD-UHFFFAOYSA-N
XLogP1.22
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]pyrimidine-5-carboxylate
CID 114213984
methyl 4-[(4-hydroxyoxan-4-yl)methylamino]pyrimidine-5-carboxylate
CID 114214786
methyl 4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxylate
CID 114214703
methyl 4-methylsulfanylpyrimidine-5-carboxylate
CID 130484620
methyl 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]pyrimidine-5-carboxylate
CID 119040538
methyl 4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate
CID 114214203
methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate
CID 114214358
4-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide
CID 142718127
5-bromo-2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxylic acid
CID 106189991
3-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]-2,3-dimethylbutan-2-ol
CID 106198571
methyl 4-[(3-hydroxycyclohexyl)methylamino]pyrimidine-5-carboxylate
CID 114214881
4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106190742

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-5-carboxylate (CID 114214892) is methyl 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-5-carboxylate is COC(=O)c1cncnc1NC(C)(C)C(C)(C)O.
What is the InChIKey of methyl 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-5-carboxylate?
The InChIKey is QAOBNGAHPRXTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-11(2,12(3,4)17)15-9-8(10(16)18-5)6-13-7-14-9/h6-7,17H,1-5H3,(H,13,14,15).
What are the key properties of methyl 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-5-carboxylate?
methyl 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-5-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 114214892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).