N-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide

C18H18N4O2 — CID 166420494

IUPACN-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCc3ncnc(C)c3C2)cc1
InChIInChI=1S/C18H18N4O2/c1-3-17(23)21-14-6-4-13(5-7-14)18(24)22-9-8-16-15(10-22)12(2)19-11-20-16/h3-7,11H,1,8-10H2,2H3,(H,21,23)
InChIKeyFEIOVRREHOZINY-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.11
Rot. Bonds3

About N-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide

N-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide (PubChem CID 166420494) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is N-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide
PubChem CID166420494
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC NameN-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCc3ncnc(C)c3C2)cc1
InChIInChI=1S/C18H18N4O2/c1-3-17(23)21-14-6-4-13(5-7-14)18(24)22-9-8-16-15(10-22)12(2)19-11-20-16/h3-7,11H,1,8-10H2,2H3,(H,21,23)
InChIKeyFEIOVRREHOZINY-UHFFFAOYSA-N
XLogP2.11
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(8-acetamido-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide
CID 166411781
4-[3-(prop-2-enoylamino)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
CID 175094544
N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166411881
N-[4-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166409111
N-[4-[3-(5-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166409129
(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743589
N-[4-[4-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166409146
N-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166403525
N-[4-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 152523570
N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide;5-(trifluoromethyl)pyrimidin-2-amine
CID 153387592
N-[4-(1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)phenyl]prop-2-enamide
CID 166403637
N-[4-[4-(3-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166411849

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide (CID 166420494) is N-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCc3ncnc(C)c3C2)cc1.
What is the InChIKey of N-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide?
The InChIKey is FEIOVRREHOZINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-3-17(23)21-14-6-4-13(5-7-14)18(24)22-9-8-16-15(10-22)12(2)19-11-20-16/h3-7,11H,1,8-10H2,2H3,(H,21,23).
What are the key properties of N-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide?
N-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide has a molecular weight of 322.37 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 166420494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).