2-amino-N-(2-chloropyrimidin-4-yl)pent-4-ynamide

C9H9ClN4O — CID 116794976

IUPAC2-amino-N-(2-chloropyrimidin-4-yl)pent-4-ynamide
SMILESC#CCC(N)C(=O)Nc1ccnc(Cl)n1
InChIInChI=1S/C9H9ClN4O/c1-2-3-6(11)8(15)13-7-4-5-12-9(10)14-7/h1,4-6H,3,11H2,(H,12,13,14,15)
InChIKeyOEMZMFGAJGVBBK-UHFFFAOYSA-N
MW224.65 g/mol
LogP0.42
Rot. Bonds3

About 2-amino-N-(2-chloropyrimidin-4-yl)pent-4-ynamide

2-amino-N-(2-chloropyrimidin-4-yl)pent-4-ynamide (PubChem CID 116794976) has the molecular formula C9H9ClN4O and a molecular weight of 224.65 g/mol. Its IUPAC name is 2-amino-N-(2-chloropyrimidin-4-yl)pent-4-ynamide.

Molecular Properties

Compound Name2-amino-N-(2-chloropyrimidin-4-yl)pent-4-ynamide
PubChem CID116794976
Molecular FormulaC9H9ClN4O
Molecular Weight224.65 g/mol
Exact Mass224.05
IUPAC Name2-amino-N-(2-chloropyrimidin-4-yl)pent-4-ynamide
SMILESC#CCC(N)C(=O)Nc1ccnc(Cl)n1
InChIInChI=1S/C9H9ClN4O/c1-2-3-6(11)8(15)13-7-4-5-12-9(10)14-7/h1,4-6H,3,11H2,(H,12,13,14,15)
InChIKeyOEMZMFGAJGVBBK-UHFFFAOYSA-N
XLogP0.42
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(2-chloropyrimidin-4-yl)-4-methoxybutanamide
CID 116795128
(2S)-2-amino-N-(2-chloropyrimidin-4-yl)-4-methylsulfanylbutanamide
CID 104893497
2-amino-N-(2-chloropyrimidin-4-yl)-3-methylbutanamide
CID 116795069
2-amino-N-(4-chloro-6-methoxypyrimidin-2-yl)pent-4-ynamide
CID 114052896
2-chloro-N-(2-chloropyrimidin-4-yl)acetamide
CID 116794848
4-amino-N-(2-chloropyrimidin-4-yl)butanamide
CID 116795070
N-(2-chloropyrimidin-4-yl)-4-methylpentanamide
CID 116798365
2-[(2-chloropyrimidin-4-yl)amino]-1-pyrrolidin-1-ylethanone
CID 115695339
N-(2-chloropyrimidin-4-yl)-3-(methylamino)propanamide
CID 116795042
N-(2-chloropyrimidin-4-yl)-2-cyclohexylacetamide
CID 116798496
N-(2-chloropyrimidin-4-yl)-2-(ethylamino)-2-methylpropanamide
CID 116795036
2-[5-(2-aminopent-4-ynoylamino)-2-pyridinyl]acetic acid
CID 107341014

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-chloropyrimidin-4-yl)pent-4-ynamide?
The IUPAC name of 2-amino-N-(2-chloropyrimidin-4-yl)pent-4-ynamide (CID 116794976) is 2-amino-N-(2-chloropyrimidin-4-yl)pent-4-ynamide.
What is the SMILES notation for 2-amino-N-(2-chloropyrimidin-4-yl)pent-4-ynamide?
The canonical SMILES for 2-amino-N-(2-chloropyrimidin-4-yl)pent-4-ynamide is C#CCC(N)C(=O)Nc1ccnc(Cl)n1.
What is the InChIKey of 2-amino-N-(2-chloropyrimidin-4-yl)pent-4-ynamide?
The InChIKey is OEMZMFGAJGVBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O/c1-2-3-6(11)8(15)13-7-4-5-12-9(10)14-7/h1,4-6H,3,11H2,(H,12,13,14,15).
What are the key properties of 2-amino-N-(2-chloropyrimidin-4-yl)pent-4-ynamide?
2-amino-N-(2-chloropyrimidin-4-yl)pent-4-ynamide has a molecular weight of 224.65 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-chloropyrimidin-4-yl)pent-4-ynamide is sourced from PubChem (CID 116794976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).