4-[3-(prop-2-enoylamino)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid

C17H17N5O3 — CID 175094544

IUPAC4-[3-(prop-2-enoylamino)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
SMILESC=CC(=O)Nc1cccc(Nc2ncnc3c2CN(C(=O)O)CC3)c1
InChIInChI=1S/C17H17N5O3/c1-2-15(23)20-11-4-3-5-12(8-11)21-16-13-9-22(17(24)25)7-6-14(13)18-10-19-16/h2-5,8,10H,1,6-7,9H2,(H,20,23)(H,24,25)(H,18,19,21)
InChIKeyFCSBFCOIFPVLGI-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.38
Rot. Bonds4

About 4-[3-(prop-2-enoylamino)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid

4-[3-(prop-2-enoylamino)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid (PubChem CID 175094544) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 4-[3-(prop-2-enoylamino)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[3-(prop-2-enoylamino)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
PubChem CID175094544
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name4-[3-(prop-2-enoylamino)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
SMILESC=CC(=O)Nc1cccc(Nc2ncnc3c2CN(C(=O)O)CC3)c1
InChIInChI=1S/C17H17N5O3/c1-2-15(23)20-11-4-3-5-12(8-11)21-16-13-9-22(17(24)25)7-6-14(13)18-10-19-16/h2-5,8,10H,1,6-7,9H2,(H,20,23)(H,24,25)(H,18,19,21)
InChIKeyFCSBFCOIFPVLGI-UHFFFAOYSA-N
XLogP2.38
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(prop-2-enoylamino)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

N-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide
CID 166420494
N-[3-[[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 134508606
4-(3-bromoanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 162651148
4-(3-bromoanilino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 162659952
N-[3-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide
CID 166407384
N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide
CID 15159375
N-[3-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]phenyl]prop-2-enamide
CID 101043726
4-[2-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylic acid
CID 68981840
tert-butyl 5-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 158741924
ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145135698
tert-butyl 2-[[3-(prop-2-enoylamino)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 166412120
2-methyl-1-[4-(4-methylanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]propan-1-one
CID 97410102

Frequently Asked Questions

What is the IUPAC name of 4-[3-(prop-2-enoylamino)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[3-(prop-2-enoylamino)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid (CID 175094544) is 4-[3-(prop-2-enoylamino)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[3-(prop-2-enoylamino)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[3-(prop-2-enoylamino)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid is C=CC(=O)Nc1cccc(Nc2ncnc3c2CN(C(=O)O)CC3)c1.
What is the InChIKey of 4-[3-(prop-2-enoylamino)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is FCSBFCOIFPVLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-2-15(23)20-11-4-3-5-12(8-11)21-16-13-9-22(17(24)25)7-6-14(13)18-10-19-16/h2-5,8,10H,1,6-7,9H2,(H,20,23)(H,24,25)(H,18,19,21).
What are the key properties of 4-[3-(prop-2-enoylamino)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?
4-[3-(prop-2-enoylamino)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 339.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(prop-2-enoylamino)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 175094544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).