N-[[4-(aminomethyl)cyclohexyl]methyl]-2-chloro-5-fluoropyrimidin-4-amine

C12H18ClFN4 — CID 89154726

IUPACN-[[4-(aminomethyl)cyclohexyl]methyl]-2-chloro-5-fluoropyrimidin-4-amine
SMILESNCC1CCC(CNc2nc(Cl)ncc2F)CC1
InChIInChI=1S/C12H18ClFN4/c13-12-17-7-10(14)11(18-12)16-6-9-3-1-8(5-15)2-4-9/h7-9H,1-6,15H2,(H,16,17,18)
InChIKeyXTQFOMIWXKETFX-UHFFFAOYSA-N
MW272.75 g/mol
LogP2.45
Rot. Bonds4

About N-[[4-(aminomethyl)cyclohexyl]methyl]-2-chloro-5-fluoropyrimidin-4-amine

N-[[4-(aminomethyl)cyclohexyl]methyl]-2-chloro-5-fluoropyrimidin-4-amine (PubChem CID 89154726) has the molecular formula C12H18ClFN4 and a molecular weight of 272.75 g/mol. Its IUPAC name is N-[[4-(aminomethyl)cyclohexyl]methyl]-2-chloro-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound NameN-[[4-(aminomethyl)cyclohexyl]methyl]-2-chloro-5-fluoropyrimidin-4-amine
PubChem CID89154726
Molecular FormulaC12H18ClFN4
Molecular Weight272.75 g/mol
Exact Mass272.12
IUPAC NameN-[[4-(aminomethyl)cyclohexyl]methyl]-2-chloro-5-fluoropyrimidin-4-amine
SMILESNCC1CCC(CNc2nc(Cl)ncc2F)CC1
InChIInChI=1S/C12H18ClFN4/c13-12-17-7-10(14)11(18-12)16-6-9-3-1-8(5-15)2-4-9/h7-9H,1-6,15H2,(H,16,17,18)
InChIKeyXTQFOMIWXKETFX-UHFFFAOYSA-N
XLogP2.45
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-chloro-5-fluoropyrimidin-4-amine?
The IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-chloro-5-fluoropyrimidin-4-amine (CID 89154726) is N-[[4-(aminomethyl)cyclohexyl]methyl]-2-chloro-5-fluoropyrimidin-4-amine.
What is the SMILES notation for N-[[4-(aminomethyl)cyclohexyl]methyl]-2-chloro-5-fluoropyrimidin-4-amine?
The canonical SMILES for N-[[4-(aminomethyl)cyclohexyl]methyl]-2-chloro-5-fluoropyrimidin-4-amine is NCC1CCC(CNc2nc(Cl)ncc2F)CC1.
What is the InChIKey of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-chloro-5-fluoropyrimidin-4-amine?
The InChIKey is XTQFOMIWXKETFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN4/c13-12-17-7-10(14)11(18-12)16-6-9-3-1-8(5-15)2-4-9/h7-9H,1-6,15H2,(H,16,17,18).
What are the key properties of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-chloro-5-fluoropyrimidin-4-amine?
N-[[4-(aminomethyl)cyclohexyl]methyl]-2-chloro-5-fluoropyrimidin-4-amine has a molecular weight of 272.75 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)cyclohexyl]methyl]-2-chloro-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 89154726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).