4-N-butyl-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine

C12H21N5 — CID 137381348

IUPAC4-N-butyl-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc2c1CCN(C)C2
InChIInChI=1S/C12H21N5/c1-3-4-6-14-11-9-5-7-17(2)8-10(9)15-12(13)16-11/h3-8H2,1-2H3,(H3,13,14,15,16)
InChIKeyJRJJSSSMNLDDOJ-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.26
Rot. Bonds4

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

4-N-butyl-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine (PubChem CID 137381348) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-N-butyl-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine
PubChem CID137381348
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC Name4-N-butyl-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc2c1CCN(C)C2
InChIInChI=1S/C12H21N5/c1-3-4-6-14-11-9-5-7-17(2)8-10(9)15-12(13)16-11/h3-8H2,1-2H3,(H3,13,14,15,16)
InChIKeyJRJJSSSMNLDDOJ-UHFFFAOYSA-N
XLogP1.26
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-N-butyl-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine (CID 137381348) is 4-N-butyl-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine is CCCCNc1nc(N)nc2c1CCN(C)C2.
What is the InChIKey of 4-N-butyl-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine?
The InChIKey is JRJJSSSMNLDDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5/c1-3-4-6-14-11-9-5-7-17(2)8-10(9)15-12(13)16-11/h3-8H2,1-2H3,(H3,13,14,15,16).
What are the key properties of 4-N-butyl-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine?
4-N-butyl-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine has a molecular weight of 235.33 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 137381348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).