5-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-methoxypyrimidin-4-amine

C12H18ClN3O2 — CID 103766956

IUPAC5-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-methoxypyrimidin-4-amine
SMILESCOc1ncc(Cl)c(NCCCOCC2CC2)n1
InChIInChI=1S/C12H18ClN3O2/c1-17-12-15-7-10(13)11(16-12)14-5-2-6-18-8-9-3-4-9/h7,9H,2-6,8H2,1H3,(H,14,15,16)
InChIKeyLBRBWXVXISZDLJ-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.37
Rot. Bonds8

About 5-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-methoxypyrimidin-4-amine

5-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-methoxypyrimidin-4-amine (PubChem CID 103766956) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 5-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-methoxypyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-methoxypyrimidin-4-amine
PubChem CID103766956
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name5-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-methoxypyrimidin-4-amine
SMILESCOc1ncc(Cl)c(NCCCOCC2CC2)n1
InChIInChI=1S/C12H18ClN3O2/c1-17-12-15-7-10(13)11(16-12)14-5-2-6-18-8-9-3-4-9/h7,9H,2-6,8H2,1H3,(H,14,15,16)
InChIKeyLBRBWXVXISZDLJ-UHFFFAOYSA-N
XLogP2.37
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.37
H-Bond Donors ≤ 51
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-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-methoxypyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-methoxypyrimidin-4-amine (CID 103766956) is 5-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-methoxypyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-methoxypyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-methoxypyrimidin-4-amine is COc1ncc(Cl)c(NCCCOCC2CC2)n1.
What is the InChIKey of 5-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-methoxypyrimidin-4-amine?
The InChIKey is LBRBWXVXISZDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-17-12-15-7-10(13)11(16-12)14-5-2-6-18-8-9-3-4-9/h7,9H,2-6,8H2,1H3,(H,14,15,16).
What are the key properties of 5-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-methoxypyrimidin-4-amine?
5-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-methoxypyrimidin-4-amine has a molecular weight of 271.75 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-methoxypyrimidin-4-amine is sourced from PubChem (CID 103766956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).