5-[3-(azepan-1-yl)propyl]-4-N-butyl-6-methylpyrimidine-2,4-diamine

C18H33N5 — CID 135271008

IUPAC5-[3-(azepan-1-yl)propyl]-4-N-butyl-6-methylpyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1CCCN1CCCCCC1
InChIInChI=1S/C18H33N5/c1-3-4-11-20-17-16(15(2)21-18(19)22-17)10-9-14-23-12-7-5-6-8-13-23/h3-14H2,1-2H3,(H3,19,20,21,22)
InChIKeyAPXUGFXMOBSKDN-UHFFFAOYSA-N
MW319.50 g/mol
LogP3.39
Rot. Bonds8

About 5-[3-(azepan-1-yl)propyl]-4-N-butyl-6-methylpyrimidine-2,4-diamine

5-[3-(azepan-1-yl)propyl]-4-N-butyl-6-methylpyrimidine-2,4-diamine (PubChem CID 135271008) has the molecular formula C18H33N5 and a molecular weight of 319.50 g/mol. Its IUPAC name is 5-[3-(azepan-1-yl)propyl]-4-N-butyl-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(azepan-1-yl)propyl]-4-N-butyl-6-methylpyrimidine-2,4-diamine
PubChem CID135271008
Molecular FormulaC18H33N5
Molecular Weight319.50 g/mol
Exact Mass319.27
IUPAC Name5-[3-(azepan-1-yl)propyl]-4-N-butyl-6-methylpyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1CCCN1CCCCCC1
InChIInChI=1S/C18H33N5/c1-3-4-11-20-17-16(15(2)21-18(19)22-17)10-9-14-23-12-7-5-6-8-13-23/h3-14H2,1-2H3,(H3,19,20,21,22)
InChIKeyAPXUGFXMOBSKDN-UHFFFAOYSA-N
XLogP3.39
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 53.39
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 5-[3-(azepan-1-yl)propyl]-4-N-butyl-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[3-(azepan-1-yl)propyl]-4-N-butyl-6-methylpyrimidine-2,4-diamine (CID 135271008) is 5-[3-(azepan-1-yl)propyl]-4-N-butyl-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-(azepan-1-yl)propyl]-4-N-butyl-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-(azepan-1-yl)propyl]-4-N-butyl-6-methylpyrimidine-2,4-diamine is CCCCNc1nc(N)nc(C)c1CCCN1CCCCCC1.
What is the InChIKey of 5-[3-(azepan-1-yl)propyl]-4-N-butyl-6-methylpyrimidine-2,4-diamine?
The InChIKey is APXUGFXMOBSKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5/c1-3-4-11-20-17-16(15(2)21-18(19)22-17)10-9-14-23-12-7-5-6-8-13-23/h3-14H2,1-2H3,(H3,19,20,21,22).
What are the key properties of 5-[3-(azepan-1-yl)propyl]-4-N-butyl-6-methylpyrimidine-2,4-diamine?
5-[3-(azepan-1-yl)propyl]-4-N-butyl-6-methylpyrimidine-2,4-diamine has a molecular weight of 319.50 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(azepan-1-yl)propyl]-4-N-butyl-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 135271008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).