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

C16H11ClFN5O — CID 10854884

IUPACN-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C16H11ClFN5O/c1-2-14(24)22-13-6-5-12-15(23-13)16(20-8-19-12)21-9-3-4-11(18)10(17)7-9/h2-8H,1H2,(H,19,20,21)(H,22,23,24)
InChIKeyKXLRVRIKQJRVCZ-UHFFFAOYSA-N
MW343.75 g/mol
LogP3.69
Rot. Bonds4

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

N-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide (PubChem CID 10854884) has the molecular formula C16H11ClFN5O and a molecular weight of 343.75 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
PubChem CID10854884
Molecular FormulaC16H11ClFN5O
Molecular Weight343.75 g/mol
Exact Mass343.06
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C16H11ClFN5O/c1-2-14(24)22-13-6-5-12-15(23-13)16(20-8-19-12)21-9-3-4-11(18)10(17)7-9/h2-8H,1H2,(H,19,20,21)(H,22,23,24)
InChIKeyKXLRVRIKQJRVCZ-UHFFFAOYSA-N
XLogP3.69
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.75
LogP ≤ 53.69
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-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide (CID 10854884) is N-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
The InChIKey is KXLRVRIKQJRVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN5O/c1-2-14(24)22-13-6-5-12-15(23-13)16(20-8-19-12)21-9-3-4-11(18)10(17)7-9/h2-8H,1H2,(H,19,20,21)(H,22,23,24).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide has a molecular weight of 343.75 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide is sourced from PubChem (CID 10854884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).