methyl 4-propan-2-ylpyrimidine-2-carboxylate

C9H12N2O2 — CID 59618477

IUPACmethyl 4-propan-2-ylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(C(C)C)n1
InChIInChI=1S/C9H12N2O2/c1-6(2)7-4-5-10-8(11-7)9(12)13-3/h4-6H,1-3H3
InChIKeyGNVRFOWRLISXGH-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.39
Rot. Bonds2

About methyl 4-propan-2-ylpyrimidine-2-carboxylate

methyl 4-propan-2-ylpyrimidine-2-carboxylate (PubChem CID 59618477) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is methyl 4-propan-2-ylpyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-propan-2-ylpyrimidine-2-carboxylate
PubChem CID59618477
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namemethyl 4-propan-2-ylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(C(C)C)n1
InChIInChI=1S/C9H12N2O2/c1-6(2)7-4-5-10-8(11-7)9(12)13-3/h4-6H,1-3H3
InChIKeyGNVRFOWRLISXGH-UHFFFAOYSA-N
XLogP1.39
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloropyrimidine-2-carboxylate
CID 64989066
methyl 4-tert-butylpyrimidine-2-carboxylate
CID 116901231
methyl 4-(butan-2-ylamino)pyrimidine-2-carboxylate
CID 66287417
methyl 4-chloro-6-propan-2-ylpyrimidine-2-carboxylate
CID 66288810
methyl 4-(2-hydroxyphenyl)sulfanylpyrimidine-2-carboxylate
CID 66287135
(E)-3-amino-2-(4-propan-2-ylpyrimidin-2-yl)prop-2-enoic acid
CID 156823511
methyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate
CID 106012538
methyl 4-(1-methylsulfonylpropan-2-ylamino)pyrimidine-2-carboxylate
CID 66286282
methyl 2-methyl-6-propan-2-ylpyridine-3-carboxylate
CID 121218957
4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 81066836
methyl 4-(dicyclopropylmethylamino)pyrimidine-2-carboxylate
CID 66285647
methyl 4-(3-chloropropyl)pyrimidine-2-carboxylate
CID 141400415

Frequently Asked Questions

What is the IUPAC name of methyl 4-propan-2-ylpyrimidine-2-carboxylate?
The IUPAC name of methyl 4-propan-2-ylpyrimidine-2-carboxylate (CID 59618477) is methyl 4-propan-2-ylpyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-propan-2-ylpyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-propan-2-ylpyrimidine-2-carboxylate is COC(=O)c1nccc(C(C)C)n1.
What is the InChIKey of methyl 4-propan-2-ylpyrimidine-2-carboxylate?
The InChIKey is GNVRFOWRLISXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-6(2)7-4-5-10-8(11-7)9(12)13-3/h4-6H,1-3H3.
What are the key properties of methyl 4-propan-2-ylpyrimidine-2-carboxylate?
methyl 4-propan-2-ylpyrimidine-2-carboxylate has a molecular weight of 180.21 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-propan-2-ylpyrimidine-2-carboxylate is sourced from PubChem (CID 59618477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).