N-[4-(3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide

C17H15N5O — CID 10662351

IUPACN-[4-(3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cn1
InChIInChI=1S/C17H15N5O/c1-3-16(23)22-15-8-13-14(9-18-15)19-10-20-17(13)21-12-6-4-5-11(2)7-12/h3-10H,1H2,2H3,(H,18,22,23)(H,19,20,21)
InChIKeyZQAIYVKPDMZOOX-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.20
Rot. Bonds4

About N-[4-(3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide

N-[4-(3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide (PubChem CID 10662351) has the molecular formula C17H15N5O and a molecular weight of 305.34 g/mol. Its IUPAC name is N-[4-(3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide
PubChem CID10662351
Molecular FormulaC17H15N5O
Molecular Weight305.34 g/mol
Exact Mass305.13
IUPAC NameN-[4-(3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cn1
InChIInChI=1S/C17H15N5O/c1-3-16(23)22-15-8-13-14(9-18-15)19-10-20-17(13)21-12-6-4-5-11(2)7-12/h3-10H,1H2,2H3,(H,18,22,23)(H,19,20,21)
InChIKeyZQAIYVKPDMZOOX-UHFFFAOYSA-N
XLogP3.20
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.20
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-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide (CID 10662351) is N-[4-(3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cn1.
What is the InChIKey of N-[4-(3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide?
The InChIKey is ZQAIYVKPDMZOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O/c1-3-16(23)22-15-8-13-14(9-18-15)19-10-20-17(13)21-12-6-4-5-11(2)7-12/h3-10H,1H2,2H3,(H,18,22,23)(H,19,20,21).
What are the key properties of N-[4-(3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide?
N-[4-(3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide has a molecular weight of 305.34 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide is sourced from PubChem (CID 10662351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).