methyl 2-(butylamino)-6-oxo-1H-pyrimidine-4-carboxylate

C10H15N3O3 — CID 165494612

IUPACmethyl 2-(butylamino)-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCCCNc1nc(C(=O)OC)cc(=O)[nH]1
InChIInChI=1S/C10H15N3O3/c1-3-4-5-11-10-12-7(9(15)16-2)6-8(14)13-10/h6H,3-5H2,1-2H3,(H2,11,12,13,14)
InChIKeyYEIOMZYHUSUJAW-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.77
Rot. Bonds5

About methyl 2-(butylamino)-6-oxo-1H-pyrimidine-4-carboxylate

methyl 2-(butylamino)-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 165494612) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is methyl 2-(butylamino)-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(butylamino)-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID165494612
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Namemethyl 2-(butylamino)-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCCCNc1nc(C(=O)OC)cc(=O)[nH]1
InChIInChI=1S/C10H15N3O3/c1-3-4-5-11-10-12-7(9(15)16-2)6-8(14)13-10/h6H,3-5H2,1-2H3,(H2,11,12,13,14)
InChIKeyYEIOMZYHUSUJAW-UHFFFAOYSA-N
XLogP0.77
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(methylamino)-6-oxo-1H-pyrimidine-4-carboxylate
CID 137201096
2-(butylamino)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136779799
2-(3-butoxypropylamino)-4-ethyl-1H-pyrimidin-6-one
CID 136779616
methyl 2-(azetidin-1-yl)-6-oxo-1H-pyrimidine-4-carboxylate
CID 165494609
methyl 5-(butylamino)pyrazine-2-carboxylate
CID 68565370
methyl 6-(butylamino)pyridazine-3-carboxylate
CID 24820196
2,6-bis(butylamino)-1H-1,3,5-triazine-4-thione
CID 139896455
2-(2-hydroxyethylamino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 135631209
dimethyl 4-propylpyridine-2,6-dicarboxylate
CID 138532950
3-(butylamino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136779808
2-(5-hydroxypentylamino)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136780006
2-[3-(diethylamino)propylamino]-4-ethyl-1H-pyrimidin-6-one
CID 136779917

Frequently Asked Questions

What is the IUPAC name of methyl 2-(butylamino)-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(butylamino)-6-oxo-1H-pyrimidine-4-carboxylate (CID 165494612) is methyl 2-(butylamino)-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(butylamino)-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(butylamino)-6-oxo-1H-pyrimidine-4-carboxylate is CCCCNc1nc(C(=O)OC)cc(=O)[nH]1.
What is the InChIKey of methyl 2-(butylamino)-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is YEIOMZYHUSUJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-3-4-5-11-10-12-7(9(15)16-2)6-8(14)13-10/h6H,3-5H2,1-2H3,(H2,11,12,13,14).
What are the key properties of methyl 2-(butylamino)-6-oxo-1H-pyrimidine-4-carboxylate?
methyl 2-(butylamino)-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 225.25 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butylamino)-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 165494612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).