pentan-1-amine;4-pentyl-1H-pyrimidine-2,4-diamine

C14H31N5 — CID 161175080

IUPACpentan-1-amine;4-pentyl-1H-pyrimidine-2,4-diamine
SMILESCCCCCC1(N)C=CNC(N)=N1.CCCCCN
InChIInChI=1S/C9H18N4.C5H13N/c1-2-3-4-5-9(11)6-7-12-8(10)13-9;1-2-3-4-5-6/h6-7H,2-5,11H2,1H3,(H3,10,12,13);2-6H2,1H3
InChIKeyURRROGMKMSXAHN-UHFFFAOYSA-N
MW269.44 g/mol
LogP1.79
Rot. Bonds7

About pentan-1-amine;4-pentyl-1H-pyrimidine-2,4-diamine

pentan-1-amine;4-pentyl-1H-pyrimidine-2,4-diamine (PubChem CID 161175080) has the molecular formula C14H31N5 and a molecular weight of 269.44 g/mol. Its IUPAC name is pentan-1-amine;4-pentyl-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Namepentan-1-amine;4-pentyl-1H-pyrimidine-2,4-diamine
PubChem CID161175080
Molecular FormulaC14H31N5
Molecular Weight269.44 g/mol
Exact Mass269.26
IUPAC Namepentan-1-amine;4-pentyl-1H-pyrimidine-2,4-diamine
SMILESCCCCCC1(N)C=CNC(N)=N1.CCCCCN
InChIInChI=1S/C9H18N4.C5H13N/c1-2-3-4-5-9(11)6-7-12-8(10)13-9;1-2-3-4-5-6/h6-7H,2-5,11H2,1H3,(H3,10,12,13);2-6H2,1H3
InChIKeyURRROGMKMSXAHN-UHFFFAOYSA-N
XLogP1.79
TPSA102.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.44
LogP ≤ 51.79
H-Bond Donors ≤ 54
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 pentan-1-amine;4-pentyl-1H-pyrimidine-2,4-diamine?
The IUPAC name of pentan-1-amine;4-pentyl-1H-pyrimidine-2,4-diamine (CID 161175080) is pentan-1-amine;4-pentyl-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for pentan-1-amine;4-pentyl-1H-pyrimidine-2,4-diamine?
The canonical SMILES for pentan-1-amine;4-pentyl-1H-pyrimidine-2,4-diamine is CCCCCC1(N)C=CNC(N)=N1.CCCCCN.
What is the InChIKey of pentan-1-amine;4-pentyl-1H-pyrimidine-2,4-diamine?
The InChIKey is URRROGMKMSXAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4.C5H13N/c1-2-3-4-5-9(11)6-7-12-8(10)13-9;1-2-3-4-5-6/h6-7H,2-5,11H2,1H3,(H3,10,12,13);2-6H2,1H3.
What are the key properties of pentan-1-amine;4-pentyl-1H-pyrimidine-2,4-diamine?
pentan-1-amine;4-pentyl-1H-pyrimidine-2,4-diamine has a molecular weight of 269.44 g/mol, XLogP of 1.79, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-1-amine;4-pentyl-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 161175080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).