formic acid;4-N,4-N,5-trimethyl-2-N-[3-(triazol-1-yl)propyl]pyrimidine-2,4-diamine

C13H21N7O2 — CID 154917829

IUPACformic acid;4-N,4-N,5-trimethyl-2-N-[3-(triazol-1-yl)propyl]pyrimidine-2,4-diamine
SMILESCc1cnc(NCCCn2ccnn2)nc1N(C)C.O=CO
InChIInChI=1S/C12H19N7.CH2O2/c1-10-9-14-12(16-11(10)18(2)3)13-5-4-7-19-8-6-15-17-19;2-1-3/h6,8-9H,4-5,7H2,1-3H3,(H,13,14,16);1H,(H,2,3)
InChIKeyCYTNDADNNQGDNT-UHFFFAOYSA-N
MW307.36 g/mol
LogP0.65
Rot. Bonds6

About formic acid;4-N,4-N,5-trimethyl-2-N-[3-(triazol-1-yl)propyl]pyrimidine-2,4-diamine

formic acid;4-N,4-N,5-trimethyl-2-N-[3-(triazol-1-yl)propyl]pyrimidine-2,4-diamine (PubChem CID 154917829) has the molecular formula C13H21N7O2 and a molecular weight of 307.36 g/mol. Its IUPAC name is formic acid;4-N,4-N,5-trimethyl-2-N-[3-(triazol-1-yl)propyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Nameformic acid;4-N,4-N,5-trimethyl-2-N-[3-(triazol-1-yl)propyl]pyrimidine-2,4-diamine
PubChem CID154917829
Molecular FormulaC13H21N7O2
Molecular Weight307.36 g/mol
Exact Mass307.18
IUPAC Nameformic acid;4-N,4-N,5-trimethyl-2-N-[3-(triazol-1-yl)propyl]pyrimidine-2,4-diamine
SMILESCc1cnc(NCCCn2ccnn2)nc1N(C)C.O=CO
InChIInChI=1S/C12H19N7.CH2O2/c1-10-9-14-12(16-11(10)18(2)3)13-5-4-7-19-8-6-15-17-19;2-1-3/h6,8-9H,4-5,7H2,1-3H3,(H,13,14,16);1H,(H,2,3)
InChIKeyCYTNDADNNQGDNT-UHFFFAOYSA-N
XLogP0.65
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze formic acid;4-N,4-N,5-trimethyl-2-N-[3-(triazol-1-yl)propyl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of formic acid;4-N,4-N,5-trimethyl-2-N-[3-(triazol-1-yl)propyl]pyrimidine-2,4-diamine?
The IUPAC name of formic acid;4-N,4-N,5-trimethyl-2-N-[3-(triazol-1-yl)propyl]pyrimidine-2,4-diamine (CID 154917829) is formic acid;4-N,4-N,5-trimethyl-2-N-[3-(triazol-1-yl)propyl]pyrimidine-2,4-diamine.
What is the SMILES notation for formic acid;4-N,4-N,5-trimethyl-2-N-[3-(triazol-1-yl)propyl]pyrimidine-2,4-diamine?
The canonical SMILES for formic acid;4-N,4-N,5-trimethyl-2-N-[3-(triazol-1-yl)propyl]pyrimidine-2,4-diamine is Cc1cnc(NCCCn2ccnn2)nc1N(C)C.O=CO.
What is the InChIKey of formic acid;4-N,4-N,5-trimethyl-2-N-[3-(triazol-1-yl)propyl]pyrimidine-2,4-diamine?
The InChIKey is CYTNDADNNQGDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7.CH2O2/c1-10-9-14-12(16-11(10)18(2)3)13-5-4-7-19-8-6-15-17-19;2-1-3/h6,8-9H,4-5,7H2,1-3H3,(H,13,14,16);1H,(H,2,3).
What are the key properties of formic acid;4-N,4-N,5-trimethyl-2-N-[3-(triazol-1-yl)propyl]pyrimidine-2,4-diamine?
formic acid;4-N,4-N,5-trimethyl-2-N-[3-(triazol-1-yl)propyl]pyrimidine-2,4-diamine has a molecular weight of 307.36 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4-N,4-N,5-trimethyl-2-N-[3-(triazol-1-yl)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 154917829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).