butan-2-yl pyrimidine-5-carboxylate

C9H12N2O2 — CID 159134855

IUPACbutan-2-yl pyrimidine-5-carboxylate
SMILESCCC(C)OC(=O)c1cncnc1
InChIInChI=1S/C9H12N2O2/c1-3-7(2)13-9(12)8-4-10-6-11-5-8/h4-7H,3H2,1-2H3
InChIKeyKHIYVEIBWZYOLO-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.43
Rot. Bonds3

About butan-2-yl pyrimidine-5-carboxylate

butan-2-yl pyrimidine-5-carboxylate (PubChem CID 159134855) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is butan-2-yl pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebutan-2-yl pyrimidine-5-carboxylate
PubChem CID159134855
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namebutan-2-yl pyrimidine-5-carboxylate
SMILESCCC(C)OC(=O)c1cncnc1
InChIInChI=1S/C9H12N2O2/c1-3-7(2)13-9(12)8-4-10-6-11-5-8/h4-7H,3H2,1-2H3
InChIKeyKHIYVEIBWZYOLO-UHFFFAOYSA-N
XLogP1.43
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

butan-2-yl 4-methylsulfanylbenzoate
CID 91724987
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
2-hydroxy-1-pyrimidin-5-ylbutan-1-one
CID 103452977
butan-2-yl 4-nitrobenzoate
CID 591695
butan-2-yl 3,4-diethoxybenzoate
CID 82186290
butan-2-yl 3-propan-2-yloxybenzoate
CID 82186277
(4-butan-2-yloxycarbonylphenyl) 4-methoxybenzoate
CID 144581628
butan-2-yl 3-(5-butan-2-yloxycarbonyl-2-hydroxyphenyl)sulfanyl-4-hydroxybenzoate
CID 22160971
dibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
CID 169438158
butan-2-yl 4-pentoxybenzoate
CID 82186273
butan-2-yl 3-(aminomethyl)benzoate
CID 60903488
butan-2-yl 9,10-dioxoanthracene-2-carboxylate
CID 59414704

Frequently Asked Questions

What is the IUPAC name of butan-2-yl pyrimidine-5-carboxylate?
The IUPAC name of butan-2-yl pyrimidine-5-carboxylate (CID 159134855) is butan-2-yl pyrimidine-5-carboxylate.
What is the SMILES notation for butan-2-yl pyrimidine-5-carboxylate?
The canonical SMILES for butan-2-yl pyrimidine-5-carboxylate is CCC(C)OC(=O)c1cncnc1.
What is the InChIKey of butan-2-yl pyrimidine-5-carboxylate?
The InChIKey is KHIYVEIBWZYOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-7(2)13-9(12)8-4-10-6-11-5-8/h4-7H,3H2,1-2H3.
What are the key properties of butan-2-yl pyrimidine-5-carboxylate?
butan-2-yl pyrimidine-5-carboxylate has a molecular weight of 180.21 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl pyrimidine-5-carboxylate is sourced from PubChem (CID 159134855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).