methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate

C12H19N3O3 — CID 79249417

IUPACmethyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(NC(CO)C(C)C)n1
InChIInChI=1S/C12H19N3O3/c1-7(2)9(6-16)14-10-5-8(3)13-11(15-10)12(17)18-4/h5,7,9,16H,6H2,1-4H3,(H,13,14,15)
InChIKeyRSMBSGMRDLTSHH-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.00
Rot. Bonds5

About methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate

methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate (PubChem CID 79249417) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate
PubChem CID79249417
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namemethyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(NC(CO)C(C)C)n1
InChIInChI=1S/C12H19N3O3/c1-7(2)9(6-16)14-10-5-8(3)13-11(15-10)12(17)18-4/h5,7,9,16H,6H2,1-4H3,(H,13,14,15)
InChIKeyRSMBSGMRDLTSHH-UHFFFAOYSA-N
XLogP1.00
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-methylpyrimidine-2-carboxylate
CID 66285245
methyl 4-(1-hydroxybutan-2-ylamino)-6-methylpyrimidine-2-carboxylate
CID 66285830
methyl 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate
CID 106158982
methyl 4-methyl-6-(1-methylsulfonylpropan-2-ylamino)pyrimidine-2-carboxylate
CID 66286088
methyl 4-methyl-6-(methylamino)pyrimidine-2-carboxylate
CID 66284805
methyl 4-(2-hydroxyethylamino)-6-methylpyrimidine-2-carboxylate
CID 66285824
(2S)-2-[(2-hydrazinyl-6-methylpyrimidin-4-yl)amino]-3-methylbutan-1-ol
CID 80923311
methyl 4-methyl-6-[2-(methylamino)ethylamino]pyrimidine-2-carboxylate
CID 66284897
methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carboxylate
CID 114214772
methyl 4-(6-hydroxyhexylamino)-6-methylpyrimidine-2-carboxylate
CID 107848843
2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutan-1-ol
CID 79246753
methyl 4-methyl-6-(2-methylbutan-2-ylamino)pyrimidine-2-carboxylate
CID 113470480

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate (CID 79249417) is methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate is COC(=O)c1nc(C)cc(NC(CO)C(C)C)n1.
What is the InChIKey of methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate?
The InChIKey is RSMBSGMRDLTSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-7(2)9(6-16)14-10-5-8(3)13-11(15-10)12(17)18-4/h5,7,9,16H,6H2,1-4H3,(H,13,14,15).
What are the key properties of methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate?
methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate is sourced from PubChem (CID 79249417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).