N-[2-(cycloheptylamino)ethyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride

C19H29Cl2N5O3 — CID 119619498

IUPACN-[2-(cycloheptylamino)ethyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride
SMILESCl.Cl.Cn1c(=O)c2cc(C(=O)NCCNC3CCCCCC3)cnc2n(C)c1=O
InChIInChI=1S/C19H27N5O3.2ClH/c1-23-16-15(18(26)24(2)19(23)27)11-13(12-22-16)17(25)21-10-9-20-14-7-5-3-4-6-8-14;;/h11-12,14,20H,3-10H2,1-2H3,(H,21,25);2*1H
InChIKeyUUENMNAWGMLGJO-UHFFFAOYSA-N
MW446.38 g/mol
LogP1.52
Rot. Bonds5

About N-[2-(cycloheptylamino)ethyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride

N-[2-(cycloheptylamino)ethyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride (PubChem CID 119619498) has the molecular formula C19H29Cl2N5O3 and a molecular weight of 446.38 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride
PubChem CID119619498
Molecular FormulaC19H29Cl2N5O3
Molecular Weight446.38 g/mol
Exact Mass445.16
IUPAC NameN-[2-(cycloheptylamino)ethyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride
SMILESCl.Cl.Cn1c(=O)c2cc(C(=O)NCCNC3CCCCCC3)cnc2n(C)c1=O
InChIInChI=1S/C19H27N5O3.2ClH/c1-23-16-15(18(26)24(2)19(23)27)11-13(12-22-16)17(25)21-10-9-20-14-7-5-3-4-6-8-14;;/h11-12,14,20H,3-10H2,1-2H3,(H,21,25);2*1H
InChIKeyUUENMNAWGMLGJO-UHFFFAOYSA-N
XLogP1.52
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 46517831
1,3-dimethyl-N-[4-(4-methylpiperazin-1-yl)butyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 78867565
N-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride
CID 119609674
N-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 119609675
1,3-dimethyl-2,4-dioxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidine-6-carboxamide
CID 30885393
N-(1-amino-2-cyclopropylpropan-2-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 119572796
1,3-dimethyl-2,4-dioxo-N-propan-2-ylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 46517834
N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 78903699
N-[(2S)-2-hydroxy-4-methylpentyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 97014371
1,3-dimethyl-N-(2-methylbutan-2-yl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 86919548
N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 25495476
N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 138999464

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride (CID 119619498) is N-[2-(cycloheptylamino)ethyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride is Cl.Cl.Cn1c(=O)c2cc(C(=O)NCCNC3CCCCCC3)cnc2n(C)c1=O.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride?
The InChIKey is UUENMNAWGMLGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3.2ClH/c1-23-16-15(18(26)24(2)19(23)27)11-13(12-22-16)17(25)21-10-9-20-14-7-5-3-4-6-8-14;;/h11-12,14,20H,3-10H2,1-2H3,(H,21,25);2*1H.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride?
N-[2-(cycloheptylamino)ethyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride has a molecular weight of 446.38 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide;dihydrochloride is sourced from PubChem (CID 119619498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).