4-N-butyl-6-(2-ethylidenepent-3-enyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine

C18H29N5 — CID 123381141

IUPAC4-N-butyl-6-(2-ethylidenepent-3-enyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCC=CC(=CC)CN1CCc2nc(N)nc(NCCCC)c2C1
InChIInChI=1S/C18H29N5/c1-4-7-10-20-17-15-13-23(12-14(6-3)8-5-2)11-9-16(15)21-18(19)22-17/h5-6,8H,4,7,9-13H2,1-3H3,(H3,19,20,21,22)
InChIKeyGKVXOMMOKOKVIJ-UHFFFAOYSA-N
MW315.47 g/mol
LogP3.15
Rot. Bonds7

About 4-N-butyl-6-(2-ethylidenepent-3-enyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine

4-N-butyl-6-(2-ethylidenepent-3-enyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine (PubChem CID 123381141) has the molecular formula C18H29N5 and a molecular weight of 315.47 g/mol. Its IUPAC name is 4-N-butyl-6-(2-ethylidenepent-3-enyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-(2-ethylidenepent-3-enyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
PubChem CID123381141
Molecular FormulaC18H29N5
Molecular Weight315.47 g/mol
Exact Mass315.24
IUPAC Name4-N-butyl-6-(2-ethylidenepent-3-enyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCC=CC(=CC)CN1CCc2nc(N)nc(NCCCC)c2C1
InChIInChI=1S/C18H29N5/c1-4-7-10-20-17-15-13-23(12-14(6-3)8-5-2)11-9-16(15)21-18(19)22-17/h5-6,8H,4,7,9-13H2,1-3H3,(H3,19,20,21,22)
InChIKeyGKVXOMMOKOKVIJ-UHFFFAOYSA-N
XLogP3.15
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-6-(2-ethylidenepent-3-enyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-(2-ethylidenepent-3-enyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine (CID 123381141) is 4-N-butyl-6-(2-ethylidenepent-3-enyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-(2-ethylidenepent-3-enyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-(2-ethylidenepent-3-enyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine is CC=CC(=CC)CN1CCc2nc(N)nc(NCCCC)c2C1.
What is the InChIKey of 4-N-butyl-6-(2-ethylidenepent-3-enyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
The InChIKey is GKVXOMMOKOKVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5/c1-4-7-10-20-17-15-13-23(12-14(6-3)8-5-2)11-9-16(15)21-18(19)22-17/h5-6,8H,4,7,9-13H2,1-3H3,(H3,19,20,21,22).
What are the key properties of 4-N-butyl-6-(2-ethylidenepent-3-enyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
4-N-butyl-6-(2-ethylidenepent-3-enyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine has a molecular weight of 315.47 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-(2-ethylidenepent-3-enyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 123381141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).