methyl 4-(4-hydroxypentan-2-ylamino)-2-methylpyrimidine-5-carboxylate

C12H19N3O3 — CID 114214600

IUPACmethyl 4-(4-hydroxypentan-2-ylamino)-2-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(C)nc1NC(C)CC(C)O
InChIInChI=1S/C12H19N3O3/c1-7(5-8(2)16)14-11-10(12(17)18-4)6-13-9(3)15-11/h6-8,16H,5H2,1-4H3,(H,13,14,15)
InChIKeyOGBJTDDEDIIVFC-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.14
Rot. Bonds5

About methyl 4-(4-hydroxypentan-2-ylamino)-2-methylpyrimidine-5-carboxylate

methyl 4-(4-hydroxypentan-2-ylamino)-2-methylpyrimidine-5-carboxylate (PubChem CID 114214600) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 4-(4-hydroxypentan-2-ylamino)-2-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-hydroxypentan-2-ylamino)-2-methylpyrimidine-5-carboxylate
PubChem CID114214600
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namemethyl 4-(4-hydroxypentan-2-ylamino)-2-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(C)nc1NC(C)CC(C)O
InChIInChI=1S/C12H19N3O3/c1-7(5-8(2)16)14-11-10(12(17)18-4)6-13-9(3)15-11/h6-8,16H,5H2,1-4H3,(H,13,14,15)
InChIKeyOGBJTDDEDIIVFC-UHFFFAOYSA-N
XLogP1.14
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 ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylpyrimidine-5-carboxylate
CID 114214772
methyl 4-(hexan-3-ylamino)-2-methylpyrimidine-5-carboxylate
CID 114214345
methyl 4-[3-hydroxybutyl(methyl)amino]-2-methylpyrimidine-5-carboxylate
CID 114214651
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 2-methyl-4-(2-thiophen-3-ylethylamino)pyrimidine-5-carboxylate
CID 114214204
methyl 4-[2-cyanopropyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate
CID 114214253
methyl 2-methyl-4-(2-thiophen-2-ylethylamino)pyrimidine-5-carboxylate
CID 114214014
methyl 4-[cyclopentyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate
CID 114214096

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-hydroxypentan-2-ylamino)-2-methylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(4-hydroxypentan-2-ylamino)-2-methylpyrimidine-5-carboxylate (CID 114214600) is methyl 4-(4-hydroxypentan-2-ylamino)-2-methylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(4-hydroxypentan-2-ylamino)-2-methylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(4-hydroxypentan-2-ylamino)-2-methylpyrimidine-5-carboxylate is COC(=O)c1cnc(C)nc1NC(C)CC(C)O.
What is the InChIKey of methyl 4-(4-hydroxypentan-2-ylamino)-2-methylpyrimidine-5-carboxylate?
The InChIKey is OGBJTDDEDIIVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-7(5-8(2)16)14-11-10(12(17)18-4)6-13-9(3)15-11/h6-8,16H,5H2,1-4H3,(H,13,14,15).
What are the key properties of methyl 4-(4-hydroxypentan-2-ylamino)-2-methylpyrimidine-5-carboxylate?
methyl 4-(4-hydroxypentan-2-ylamino)-2-methylpyrimidine-5-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-hydroxypentan-2-ylamino)-2-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 114214600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).