7-(3-aminopyrrolidin-1-yl)-8-chloro-1-methylpyrido[4,3-d]pyrimidine-2,4-dione

C12H14ClN5O2 — CID 59074312

IUPAC7-(3-aminopyrrolidin-1-yl)-8-chloro-1-methylpyrido[4,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(=O)c2cnc(N3CCC(N)C3)c(Cl)c21
InChIInChI=1S/C12H14ClN5O2/c1-17-9-7(11(19)16-12(17)20)4-15-10(8(9)13)18-3-2-6(14)5-18/h4,6H,2-3,5,14H2,1H3,(H,16,19,20)
InChIKeyBZMFYIMDAJZBKE-UHFFFAOYSA-N
MW295.73 g/mol
LogP-0.19
Rot. Bonds1

About 7-(3-aminopyrrolidin-1-yl)-8-chloro-1-methylpyrido[4,3-d]pyrimidine-2,4-dione

7-(3-aminopyrrolidin-1-yl)-8-chloro-1-methylpyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 59074312) has the molecular formula C12H14ClN5O2 and a molecular weight of 295.73 g/mol. Its IUPAC name is 7-(3-aminopyrrolidin-1-yl)-8-chloro-1-methylpyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(3-aminopyrrolidin-1-yl)-8-chloro-1-methylpyrido[4,3-d]pyrimidine-2,4-dione
PubChem CID59074312
Molecular FormulaC12H14ClN5O2
Molecular Weight295.73 g/mol
Exact Mass295.08
IUPAC Name7-(3-aminopyrrolidin-1-yl)-8-chloro-1-methylpyrido[4,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(=O)c2cnc(N3CCC(N)C3)c(Cl)c21
InChIInChI=1S/C12H14ClN5O2/c1-17-9-7(11(19)16-12(17)20)4-15-10(8(9)13)18-3-2-6(14)5-18/h4,6H,2-3,5,14H2,1H3,(H,16,19,20)
InChIKeyBZMFYIMDAJZBKE-UHFFFAOYSA-N
XLogP-0.19
TPSA97.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopyrrolidin-1-yl)-8-chloro-1-methylpyrido[4,3-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(3-aminopyrrolidin-1-yl)-8-chloro-1-methylpyrido[4,3-d]pyrimidine-2,4-dione (CID 59074312) is 7-(3-aminopyrrolidin-1-yl)-8-chloro-1-methylpyrido[4,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(3-aminopyrrolidin-1-yl)-8-chloro-1-methylpyrido[4,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(3-aminopyrrolidin-1-yl)-8-chloro-1-methylpyrido[4,3-d]pyrimidine-2,4-dione is Cn1c(=O)[nH]c(=O)c2cnc(N3CCC(N)C3)c(Cl)c21.
What is the InChIKey of 7-(3-aminopyrrolidin-1-yl)-8-chloro-1-methylpyrido[4,3-d]pyrimidine-2,4-dione?
The InChIKey is BZMFYIMDAJZBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2/c1-17-9-7(11(19)16-12(17)20)4-15-10(8(9)13)18-3-2-6(14)5-18/h4,6H,2-3,5,14H2,1H3,(H,16,19,20).
What are the key properties of 7-(3-aminopyrrolidin-1-yl)-8-chloro-1-methylpyrido[4,3-d]pyrimidine-2,4-dione?
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-methylpyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 295.73 g/mol, XLogP of -0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminopyrrolidin-1-yl)-8-chloro-1-methylpyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 59074312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).