methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carboxylate

C12H19N3O3 — CID 114214772

IUPACmethyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(C)nc1NC(CO)C(C)C
InChIInChI=1S/C12H19N3O3/c1-7(2)10(6-16)15-11-9(12(17)18-4)5-13-8(3)14-11/h5,7,10,16H,6H2,1-4H3,(H,13,14,15)
InChIKeyABHGXEMNOWPQDR-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.00
Rot. Bonds5

About methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carboxylate

methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carboxylate (PubChem CID 114214772) 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]-2-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carboxylate
PubChem CID114214772
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namemethyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(C)nc1NC(CO)C(C)C
InChIInChI=1S/C12H19N3O3/c1-7(2)10(6-16)15-11-9(12(17)18-4)5-13-8(3)14-11/h5,7,10,16H,6H2,1-4H3,(H,13,14,15)
InChIKeyABHGXEMNOWPQDR-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

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Related Compounds

methyl 4-(4-hydroxypentan-2-ylamino)-2-methylpyrimidine-5-carboxylate
CID 114214600
methyl 4-(hexan-3-ylamino)-2-methylpyrimidine-5-carboxylate
CID 114214345
methyl 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridine-3-carboxylate
CID 79247382
methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate
CID 79249417
methyl 4-[(1-ethylcyclopropyl)methylamino]-2-methylpyrimidine-5-carboxylate
CID 114214814
methyl 4-(4-fluoroanilino)-2-methylpyrimidine-5-carboxylate
CID 114214008
methyl 4-(3-cyclopropylpropylamino)-2-methylpyrimidine-5-carboxylate
CID 114214671
methyl 4-(2-cyclopentylethylamino)-2-methylpyrimidine-5-carboxylate
CID 114214129
methyl 4-[(2-hydroxycyclopentyl)methylamino]-2-methylpyrimidine-5-carboxylate
CID 114214491
methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404287
3-methyl-2-[(3-methylpyrazin-2-yl)amino]butan-1-ol
CID 83063931
methyl 4-[3-hydroxybutyl(methyl)amino]-2-methylpyrimidine-5-carboxylate
CID 114214651

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carboxylate (CID 114214772) is methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carboxylate is COC(=O)c1cnc(C)nc1NC(CO)C(C)C.
What is the InChIKey of methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carboxylate?
The InChIKey is ABHGXEMNOWPQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-7(2)10(6-16)15-11-9(12(17)18-4)5-13-8(3)14-11/h5,7,10,16H,6H2,1-4H3,(H,13,14,15).
What are the key properties of methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carboxylate?
methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-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]-2-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 114214772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).