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

C21H24N4O2 — CID 166407384

IUPACN-[3-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CCc3nc(C(C)(C)C)ncc3C2)c1
InChIInChI=1S/C21H24N4O2/c1-5-18(26)23-16-8-6-7-14(11-16)19(27)25-10-9-17-15(13-25)12-22-20(24-17)21(2,3)4/h5-8,11-12H,1,9-10,13H2,2-4H3,(H,23,26)
InChIKeyFDEDHSMVLVERJG-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.10
Rot. Bonds3

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

N-[3-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide (PubChem CID 166407384) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[3-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide
PubChem CID166407384
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-[3-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CCc3nc(C(C)(C)C)ncc3C2)c1
InChIInChI=1S/C21H24N4O2/c1-5-18(26)23-16-8-6-7-14(11-16)19(27)25-10-9-17-15(13-25)12-22-20(24-17)21(2,3)4/h5-8,11-12H,1,9-10,13H2,2-4H3,(H,23,26)
InChIKeyFDEDHSMVLVERJG-UHFFFAOYSA-N
XLogP3.10
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.10
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

tert-butyl 2-[[3-(prop-2-enoylamino)benzoyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 166412120
N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166412079
methyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate
CID 166420450
N-(3-bromophenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 53147271
N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-2-methylpropanamide
CID 889511
N-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
CID 109047928
N-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide
CID 166420494
(3-bromophenyl)-[2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 53147009
(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-pyridin-4-ylmethanone
CID 53147080
N-[3-[3,3-dimethyl-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 166407340
4-[3-(prop-2-enoylamino)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
CID 175094544
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide (CID 166407384) is N-[3-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(=O)N2CCc3nc(C(C)(C)C)ncc3C2)c1.
What is the InChIKey of N-[3-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide?
The InChIKey is FDEDHSMVLVERJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-5-18(26)23-16-8-6-7-14(11-16)19(27)25-10-9-17-15(13-25)12-22-20(24-17)21(2,3)4/h5-8,11-12H,1,9-10,13H2,2-4H3,(H,23,26).
What are the key properties of N-[3-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide?
N-[3-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide has a molecular weight of 364.45 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 166407384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).