N-[2-(4-aminocyclohexyl)oxyethyl]-5-chloro-2-methoxypyrimidin-4-amine

C13H21ClN4O2 — CID 80752333

IUPACN-[2-(4-aminocyclohexyl)oxyethyl]-5-chloro-2-methoxypyrimidin-4-amine
SMILESCOc1ncc(Cl)c(NCCOC2CCC(N)CC2)n1
InChIInChI=1S/C13H21ClN4O2/c1-19-13-17-8-11(14)12(18-13)16-6-7-20-10-4-2-9(15)3-5-10/h8-10H,2-7,15H2,1H3,(H,16,17,18)
InChIKeyZIBHUPPHZPUFIC-UHFFFAOYSA-N
MW300.79 g/mol
LogP1.84
Rot. Bonds6

About N-[2-(4-aminocyclohexyl)oxyethyl]-5-chloro-2-methoxypyrimidin-4-amine

N-[2-(4-aminocyclohexyl)oxyethyl]-5-chloro-2-methoxypyrimidin-4-amine (PubChem CID 80752333) has the molecular formula C13H21ClN4O2 and a molecular weight of 300.79 g/mol. Its IUPAC name is N-[2-(4-aminocyclohexyl)oxyethyl]-5-chloro-2-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(4-aminocyclohexyl)oxyethyl]-5-chloro-2-methoxypyrimidin-4-amine
PubChem CID80752333
Molecular FormulaC13H21ClN4O2
Molecular Weight300.79 g/mol
Exact Mass300.14
IUPAC NameN-[2-(4-aminocyclohexyl)oxyethyl]-5-chloro-2-methoxypyrimidin-4-amine
SMILESCOc1ncc(Cl)c(NCCOC2CCC(N)CC2)n1
InChIInChI=1S/C13H21ClN4O2/c1-19-13-17-8-11(14)12(18-13)16-6-7-20-10-4-2-9(15)3-5-10/h8-10H,2-7,15H2,1H3,(H,16,17,18)
InChIKeyZIBHUPPHZPUFIC-UHFFFAOYSA-N
XLogP1.84
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(2-cyclobutylethyl)-2-methoxypyrimidin-4-amine
CID 115733688
N-[2-(4-aminocyclohexyl)oxyethyl]-3,5-dichloropyridin-2-amine
CID 63869864
5-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-methoxypyrimidin-4-amine
CID 103766956
2-[(5-chloro-2-methoxypyrimidin-4-yl)amino]ethanol
CID 80758347
N-[2-(4-aminophenoxy)ethyl]-5-chloro-2-methoxypyrimidin-4-amine
CID 80757950
4-(5-chloro-2-methoxypyrimidin-4-yl)oxycyclohexan-1-amine
CID 80752670
5-chloro-N-[3-(2-chloroethoxy)propyl]-2-methoxypyrimidin-4-amine
CID 106306445
5-[(5-chloro-2-methoxypyrimidin-4-yl)amino]pentan-1-ol
CID 107302432
5-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-2-methoxypyrimidin-4-amine
CID 103837643
5-chloro-2-methoxy-N-(oxolan-3-ylmethyl)pyrimidin-4-amine
CID 80758184
5-chloro-2-methoxy-N-[(2-methylcyclopentyl)methyl]pyrimidin-4-amine
CID 107419339
N'-(5-chloro-2-methoxypyrimidin-4-yl)-1-cyclopropyl-N,N-dimethylethane-1,2-diamine
CID 133454072

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminocyclohexyl)oxyethyl]-5-chloro-2-methoxypyrimidin-4-amine?
The IUPAC name of N-[2-(4-aminocyclohexyl)oxyethyl]-5-chloro-2-methoxypyrimidin-4-amine (CID 80752333) is N-[2-(4-aminocyclohexyl)oxyethyl]-5-chloro-2-methoxypyrimidin-4-amine.
What is the SMILES notation for N-[2-(4-aminocyclohexyl)oxyethyl]-5-chloro-2-methoxypyrimidin-4-amine?
The canonical SMILES for N-[2-(4-aminocyclohexyl)oxyethyl]-5-chloro-2-methoxypyrimidin-4-amine is COc1ncc(Cl)c(NCCOC2CCC(N)CC2)n1.
What is the InChIKey of N-[2-(4-aminocyclohexyl)oxyethyl]-5-chloro-2-methoxypyrimidin-4-amine?
The InChIKey is ZIBHUPPHZPUFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O2/c1-19-13-17-8-11(14)12(18-13)16-6-7-20-10-4-2-9(15)3-5-10/h8-10H,2-7,15H2,1H3,(H,16,17,18).
What are the key properties of N-[2-(4-aminocyclohexyl)oxyethyl]-5-chloro-2-methoxypyrimidin-4-amine?
N-[2-(4-aminocyclohexyl)oxyethyl]-5-chloro-2-methoxypyrimidin-4-amine has a molecular weight of 300.79 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminocyclohexyl)oxyethyl]-5-chloro-2-methoxypyrimidin-4-amine is sourced from PubChem (CID 80752333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).