5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1-ethyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride

C18H27Cl2N5O3 — CID 119486618

IUPAC5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1-ethyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride
SMILESCCn1c(=O)[nH]c(=O)c2c(C(=O)N3CCC(CN)C3)cc(C(C)C)nc21.Cl.Cl
InChIInChI=1S/C18H25N5O3.2ClH/c1-4-23-15-14(16(24)21-18(23)26)12(7-13(20-15)10(2)3)17(25)22-6-5-11(8-19)9-22;;/h7,10-11H,4-6,8-9,19H2,1-3H3,(H,21,24,26);2*1H
InChIKeyLUUMARNCKUFXJG-UHFFFAOYSA-N
MW432.35 g/mol
LogP1.49
Rot. Bonds4

About 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1-ethyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride

5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1-ethyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride (PubChem CID 119486618) has the molecular formula C18H27Cl2N5O3 and a molecular weight of 432.35 g/mol. Its IUPAC name is 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1-ethyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride.

Molecular Properties

Compound Name5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1-ethyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride
PubChem CID119486618
Molecular FormulaC18H27Cl2N5O3
Molecular Weight432.35 g/mol
Exact Mass431.15
IUPAC Name5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1-ethyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride
SMILESCCn1c(=O)[nH]c(=O)c2c(C(=O)N3CCC(CN)C3)cc(C(C)C)nc21.Cl.Cl
InChIInChI=1S/C18H25N5O3.2ClH/c1-4-23-15-14(16(24)21-18(23)26)12(7-13(20-15)10(2)3)17(25)22-6-5-11(8-19)9-22;;/h7,10-11H,4-6,8-9,19H2,1-3H3,(H,21,24,26);2*1H
InChIKeyLUUMARNCKUFXJG-UHFFFAOYSA-N
XLogP1.49
TPSA114.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-2,4-dione
CID 119486108
1-ethyl-5-[4-(methylamino)piperidine-1-carbonyl]-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
CID 119563336
ethyl (3R)-1-(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxylate
CID 39297698
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-ethyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
CID 120659133
1-ethyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
CID 55977629
1-ethyl-7-propan-2-yl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 39297806
5-(3-methylpiperazine-1-carbonyl)-1-(2-methylpropyl)-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride
CID 119576449
N-(5-chloro-2-pyridinyl)-1-(1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl)piperidine-3-carboxamide
CID 55812742
5-(3-hydroxypyrrolidine-1-carbonyl)-1-methyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
CID 110087813
N-(2-aminoethyl)-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide;dihydrochloride
CID 119384958
N-[2-(aminomethyl)cyclopentyl]-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide
CID 119604468
1-ethyl-2,4-dioxo-N-piperidin-4-yl-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide;dihydrochloride
CID 119389673

Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1-ethyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride?
The IUPAC name of 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1-ethyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride (CID 119486618) is 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1-ethyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride.
What is the SMILES notation for 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1-ethyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride?
The canonical SMILES for 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1-ethyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride is CCn1c(=O)[nH]c(=O)c2c(C(=O)N3CCC(CN)C3)cc(C(C)C)nc21.Cl.Cl.
What is the InChIKey of 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1-ethyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride?
The InChIKey is LUUMARNCKUFXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3.2ClH/c1-4-23-15-14(16(24)21-18(23)26)12(7-13(20-15)10(2)3)17(25)22-6-5-11(8-19)9-22;;/h7,10-11H,4-6,8-9,19H2,1-3H3,(H,21,24,26);2*1H.
What are the key properties of 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1-ethyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride?
5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1-ethyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride has a molecular weight of 432.35 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1-ethyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride is sourced from PubChem (CID 119486618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).