3-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanenitrile

C14H20N6O — CID 71696039

IUPAC3-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanenitrile
SMILESCCCCNc1nc(N)nc2c1CN(C(=O)CC#N)CC2
InChIInChI=1S/C14H20N6O/c1-2-3-7-17-13-10-9-20(12(21)4-6-15)8-5-11(10)18-14(16)19-13/h2-5,7-9H2,1H3,(H3,16,17,18,19)
InChIKeyHMZFKVJISPCFRP-UHFFFAOYSA-N
MW288.36 g/mol
LogP1.07
Rot. Bonds5

About 3-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanenitrile

3-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanenitrile (PubChem CID 71696039) has the molecular formula C14H20N6O and a molecular weight of 288.36 g/mol. Its IUPAC name is 3-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanenitrile
PubChem CID71696039
Molecular FormulaC14H20N6O
Molecular Weight288.36 g/mol
Exact Mass288.17
IUPAC Name3-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanenitrile
SMILESCCCCNc1nc(N)nc2c1CN(C(=O)CC#N)CC2
InChIInChI=1S/C14H20N6O/c1-2-3-7-17-13-10-9-20(12(21)4-6-15)8-5-11(10)18-14(16)19-13/h2-5,7-9H2,1H3,(H3,16,17,18,19)
InChIKeyHMZFKVJISPCFRP-UHFFFAOYSA-N
XLogP1.07
TPSA107.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanenitrile (CID 71696039) is 3-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanenitrile is CCCCNc1nc(N)nc2c1CN(C(=O)CC#N)CC2.
What is the InChIKey of 3-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanenitrile?
The InChIKey is HMZFKVJISPCFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O/c1-2-3-7-17-13-10-9-20(12(21)4-6-15)8-5-11(10)18-14(16)19-13/h2-5,7-9H2,1H3,(H3,16,17,18,19).
What are the key properties of 3-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanenitrile?
3-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanenitrile has a molecular weight of 288.36 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanenitrile is sourced from PubChem (CID 71696039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).