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

C17H14BrN5O — CID 5329070

IUPACN-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C17H14BrN5O/c1-3-16(24)23(2)15-8-13-14(9-19-15)20-10-21-17(13)22-12-6-4-5-11(18)7-12/h3-10H,1H2,2H3,(H,20,21,22)
InChIKeyRCWLMTHCAVCUFY-UHFFFAOYSA-N
MW384.24 g/mol
LogP3.68
Rot. Bonds4

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

N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-methylprop-2-enamide (PubChem CID 5329070) has the molecular formula C17H14BrN5O and a molecular weight of 384.24 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-methylprop-2-enamide
PubChem CID5329070
Molecular FormulaC17H14BrN5O
Molecular Weight384.24 g/mol
Exact Mass383.04
IUPAC NameN-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C17H14BrN5O/c1-3-16(24)23(2)15-8-13-14(9-19-15)20-10-21-17(13)22-12-6-4-5-11(18)7-12/h3-10H,1H2,2H3,(H,20,21,22)
InChIKeyRCWLMTHCAVCUFY-UHFFFAOYSA-N
XLogP3.68
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 53.68
H-Bond Donors ≤ 51
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-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-methylprop-2-enamide?
The IUPAC name of N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-methylprop-2-enamide (CID 5329070) is N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-methylprop-2-enamide?
The canonical SMILES for N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-methylprop-2-enamide?
The InChIKey is RCWLMTHCAVCUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O/c1-3-16(24)23(2)15-8-13-14(9-19-15)20-10-21-17(13)22-12-6-4-5-11(18)7-12/h3-10H,1H2,2H3,(H,20,21,22).
What are the key properties of N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-methylprop-2-enamide?
N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-methylprop-2-enamide has a molecular weight of 384.24 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 5329070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).