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

C20H31Cl2N5O3 — CID 119576449

IUPAC5-(3-methylpiperazine-1-carbonyl)-1-(2-methylpropyl)-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride
SMILESCC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N3CCNC(C)C3)cc(C(C)C)nc21.Cl.Cl
InChIInChI=1S/C20H29N5O3.2ClH/c1-11(2)9-25-17-16(18(26)23-20(25)28)14(8-15(22-17)12(3)4)19(27)24-7-6-21-13(5)10-24;;/h8,11-13,21H,6-7,9-10H2,1-5H3,(H,23,26,28);2*1H
InChIKeyIJRDPQQQDLJQFI-UHFFFAOYSA-N
MW460.41 g/mol
LogP2.14
Rot. Bonds4

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

5-(3-methylpiperazine-1-carbonyl)-1-(2-methylpropyl)-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride (PubChem CID 119576449) has the molecular formula C20H31Cl2N5O3 and a molecular weight of 460.41 g/mol. Its IUPAC name is 5-(3-methylpiperazine-1-carbonyl)-1-(2-methylpropyl)-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride.

Molecular Properties

Compound Name5-(3-methylpiperazine-1-carbonyl)-1-(2-methylpropyl)-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride
PubChem CID119576449
Molecular FormulaC20H31Cl2N5O3
Molecular Weight460.41 g/mol
Exact Mass459.18
IUPAC Name5-(3-methylpiperazine-1-carbonyl)-1-(2-methylpropyl)-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride
SMILESCC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N3CCNC(C)C3)cc(C(C)C)nc21.Cl.Cl
InChIInChI=1S/C20H29N5O3.2ClH/c1-11(2)9-25-17-16(18(26)23-20(25)28)14(8-15(22-17)12(3)4)19(27)24-7-6-21-13(5)10-24;;/h8,11-13,21H,6-7,9-10H2,1-5H3,(H,23,26,28);2*1H
InChIKeyIJRDPQQQDLJQFI-UHFFFAOYSA-N
XLogP2.14
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylpiperazine-1-carbonyl)-1-(2-methylpropyl)-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride?
The IUPAC name of 5-(3-methylpiperazine-1-carbonyl)-1-(2-methylpropyl)-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride (CID 119576449) is 5-(3-methylpiperazine-1-carbonyl)-1-(2-methylpropyl)-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride.
What is the SMILES notation for 5-(3-methylpiperazine-1-carbonyl)-1-(2-methylpropyl)-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride?
The canonical SMILES for 5-(3-methylpiperazine-1-carbonyl)-1-(2-methylpropyl)-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride is CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N3CCNC(C)C3)cc(C(C)C)nc21.Cl.Cl.
What is the InChIKey of 5-(3-methylpiperazine-1-carbonyl)-1-(2-methylpropyl)-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride?
The InChIKey is IJRDPQQQDLJQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3.2ClH/c1-11(2)9-25-17-16(18(26)23-20(25)28)14(8-15(22-17)12(3)4)19(27)24-7-6-21-13(5)10-24;;/h8,11-13,21H,6-7,9-10H2,1-5H3,(H,23,26,28);2*1H.
What are the key properties of 5-(3-methylpiperazine-1-carbonyl)-1-(2-methylpropyl)-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride?
5-(3-methylpiperazine-1-carbonyl)-1-(2-methylpropyl)-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride has a molecular weight of 460.41 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylpiperazine-1-carbonyl)-1-(2-methylpropyl)-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride is sourced from PubChem (CID 119576449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).