methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate

C14H21N3O3 — CID 136958678

IUPACmethyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C14H21N3O3/c1-8(2)6-10(14(19)20-3)15-11-7-12(18)17-13(16-11)9-4-5-9/h7-10H,4-6H2,1-3H3,(H2,15,16,17,18)
InChIKeyPALDZFCVXHSIAS-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.65
Rot. Bonds6

About methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate

methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate (PubChem CID 136958678) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
PubChem CID136958678
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namemethyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C14H21N3O3/c1-8(2)6-10(14(19)20-3)15-11-7-12(18)17-13(16-11)9-4-5-9/h7-10H,4-6H2,1-3H3,(H2,15,16,17,18)
InChIKeyPALDZFCVXHSIAS-UHFFFAOYSA-N
XLogP1.65
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]pentanoate
CID 136956433
methyl 4-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]pentanoate
CID 136956434
methyl 3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136956436
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958434
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
CID 136958440
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]pentanoic acid
CID 136958472
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]pentanoic acid
CID 136958475
methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
CID 136958667
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 136958672
methyl 4-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]pentanoate
CID 136958677
methyl 2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate
CID 136958679
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 136958682

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate (CID 136958678) is methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate?
The InChIKey is PALDZFCVXHSIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-8(2)6-10(14(19)20-3)15-11-7-12(18)17-13(16-11)9-4-5-9/h7-10H,4-6H2,1-3H3,(H2,15,16,17,18).
What are the key properties of methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate?
methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate has a molecular weight of 279.34 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-4-methylpentanoate is sourced from PubChem (CID 136958678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).