N-[4-(3-chloroanilino)pyrido[4,3-d]pyrimidin-7-yl]prop-2-enamide

C16H12ClN5O — CID 44564304

IUPACN-[4-(3-chloroanilino)pyrido[4,3-d]pyrimidin-7-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2ncnc(Nc3cccc(Cl)c3)c2cn1
InChIInChI=1S/C16H12ClN5O/c1-2-15(23)22-14-7-13-12(8-18-14)16(20-9-19-13)21-11-5-3-4-10(17)6-11/h2-9H,1H2,(H,18,22,23)(H,19,20,21)
InChIKeyJLQRADYFPOJVLJ-UHFFFAOYSA-N
MW325.76 g/mol
LogP3.55
Rot. Bonds4

About N-[4-(3-chloroanilino)pyrido[4,3-d]pyrimidin-7-yl]prop-2-enamide

N-[4-(3-chloroanilino)pyrido[4,3-d]pyrimidin-7-yl]prop-2-enamide (PubChem CID 44564304) has the molecular formula C16H12ClN5O and a molecular weight of 325.76 g/mol. Its IUPAC name is N-[4-(3-chloroanilino)pyrido[4,3-d]pyrimidin-7-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloroanilino)pyrido[4,3-d]pyrimidin-7-yl]prop-2-enamide
PubChem CID44564304
Molecular FormulaC16H12ClN5O
Molecular Weight325.76 g/mol
Exact Mass325.07
IUPAC NameN-[4-(3-chloroanilino)pyrido[4,3-d]pyrimidin-7-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2ncnc(Nc3cccc(Cl)c3)c2cn1
InChIInChI=1S/C16H12ClN5O/c1-2-15(23)22-14-7-13-12(8-18-14)16(20-9-19-13)21-11-5-3-4-10(17)6-11/h2-9H,1H2,(H,18,22,23)(H,19,20,21)
InChIKeyJLQRADYFPOJVLJ-UHFFFAOYSA-N
XLogP3.55
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloroanilino)pyrido[4,3-d]pyrimidin-7-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-chloroanilino)pyrido[4,3-d]pyrimidin-7-yl]prop-2-enamide (CID 44564304) is N-[4-(3-chloroanilino)pyrido[4,3-d]pyrimidin-7-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-chloroanilino)pyrido[4,3-d]pyrimidin-7-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-chloroanilino)pyrido[4,3-d]pyrimidin-7-yl]prop-2-enamide is C=CC(=O)Nc1cc2ncnc(Nc3cccc(Cl)c3)c2cn1.
What is the InChIKey of N-[4-(3-chloroanilino)pyrido[4,3-d]pyrimidin-7-yl]prop-2-enamide?
The InChIKey is JLQRADYFPOJVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O/c1-2-15(23)22-14-7-13-12(8-18-14)16(20-9-19-13)21-11-5-3-4-10(17)6-11/h2-9H,1H2,(H,18,22,23)(H,19,20,21).
What are the key properties of N-[4-(3-chloroanilino)pyrido[4,3-d]pyrimidin-7-yl]prop-2-enamide?
N-[4-(3-chloroanilino)pyrido[4,3-d]pyrimidin-7-yl]prop-2-enamide has a molecular weight of 325.76 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloroanilino)pyrido[4,3-d]pyrimidin-7-yl]prop-2-enamide is sourced from PubChem (CID 44564304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).