4-(but-3-enylamino)-2-chloropyrimidine-5-carboxamide

C9H11ClN4O — CID 138495192

IUPAC4-(but-3-enylamino)-2-chloropyrimidine-5-carboxamide
SMILESC=CCCNc1nc(Cl)ncc1C(N)=O
InChIInChI=1S/C9H11ClN4O/c1-2-3-4-12-8-6(7(11)15)5-13-9(10)14-8/h2,5H,1,3-4H2,(H2,11,15)(H,12,13,14)
InChIKeyYIKWOEAGQUSNRI-UHFFFAOYSA-N
MW226.67 g/mol
LogP1.22
Rot. Bonds5

About 4-(but-3-enylamino)-2-chloropyrimidine-5-carboxamide

4-(but-3-enylamino)-2-chloropyrimidine-5-carboxamide (PubChem CID 138495192) has the molecular formula C9H11ClN4O and a molecular weight of 226.67 g/mol. Its IUPAC name is 4-(but-3-enylamino)-2-chloropyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(but-3-enylamino)-2-chloropyrimidine-5-carboxamide
PubChem CID138495192
Molecular FormulaC9H11ClN4O
Molecular Weight226.67 g/mol
Exact Mass226.06
IUPAC Name4-(but-3-enylamino)-2-chloropyrimidine-5-carboxamide
SMILESC=CCCNc1nc(Cl)ncc1C(N)=O
InChIInChI=1S/C9H11ClN4O/c1-2-3-4-12-8-6(7(11)15)5-13-9(10)14-8/h2,5H,1,3-4H2,(H2,11,15)(H,12,13,14)
InChIKeyYIKWOEAGQUSNRI-UHFFFAOYSA-N
XLogP1.22
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.67
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-enyl-2-chloro-5-fluoropyrimidin-4-amine
CID 106196178
2-chloro-4-[2-(2-methoxyethoxy)ethylamino]pyrimidine-5-carboxamide
CID 154628246
4-(but-3-enylamino)-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 138495224
2-chloro-4-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 154628333
2-chloro-4-(1,3-thiazol-2-ylmethylamino)pyrimidine-5-carboxamide
CID 154628232
2-chloro-4-[2-(3-methoxyphenyl)ethylamino]pyrimidine-5-carboxamide
CID 154628241
2-chloro-4-[[2-(methoxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
CID 154628278
2-[(1-tert-butylpyrazol-4-yl)methyl]-4-(pent-4-enylamino)pyrimidine-5-carboxamide
CID 160771759
2-chloro-4-[(5-chloro-2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 154628189
4-[3,5-bis(2-hydroxypropan-2-yl)anilino]-2-chloropyrimidine-5-carboxamide
CID 150669993
4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butanamide
CID 79075455
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl carbamate
CID 83203927

Frequently Asked Questions

What is the IUPAC name of 4-(but-3-enylamino)-2-chloropyrimidine-5-carboxamide?
The IUPAC name of 4-(but-3-enylamino)-2-chloropyrimidine-5-carboxamide (CID 138495192) is 4-(but-3-enylamino)-2-chloropyrimidine-5-carboxamide.
What is the SMILES notation for 4-(but-3-enylamino)-2-chloropyrimidine-5-carboxamide?
The canonical SMILES for 4-(but-3-enylamino)-2-chloropyrimidine-5-carboxamide is C=CCCNc1nc(Cl)ncc1C(N)=O.
What is the InChIKey of 4-(but-3-enylamino)-2-chloropyrimidine-5-carboxamide?
The InChIKey is YIKWOEAGQUSNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O/c1-2-3-4-12-8-6(7(11)15)5-13-9(10)14-8/h2,5H,1,3-4H2,(H2,11,15)(H,12,13,14).
What are the key properties of 4-(but-3-enylamino)-2-chloropyrimidine-5-carboxamide?
4-(but-3-enylamino)-2-chloropyrimidine-5-carboxamide has a molecular weight of 226.67 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-enylamino)-2-chloropyrimidine-5-carboxamide is sourced from PubChem (CID 138495192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).