N-[1-(chloromethyl)cyclopentyl]-6-propan-2-ylpyrimidin-4-amine

C13H20ClN3 — CID 65029648

IUPACN-[1-(chloromethyl)cyclopentyl]-6-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1cc(NC2(CCl)CCCC2)ncn1
InChIInChI=1S/C13H20ClN3/c1-10(2)11-7-12(16-9-15-11)17-13(8-14)5-3-4-6-13/h7,9-10H,3-6,8H2,1-2H3,(H,15,16,17)
InChIKeyZYYWRMSAPCGRNA-UHFFFAOYSA-N
MW253.78 g/mol
LogP3.56
Rot. Bonds4

About N-[1-(chloromethyl)cyclopentyl]-6-propan-2-ylpyrimidin-4-amine

N-[1-(chloromethyl)cyclopentyl]-6-propan-2-ylpyrimidin-4-amine (PubChem CID 65029648) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is N-[1-(chloromethyl)cyclopentyl]-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(chloromethyl)cyclopentyl]-6-propan-2-ylpyrimidin-4-amine
PubChem CID65029648
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC NameN-[1-(chloromethyl)cyclopentyl]-6-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1cc(NC2(CCl)CCCC2)ncn1
InChIInChI=1S/C13H20ClN3/c1-10(2)11-7-12(16-9-15-11)17-13(8-14)5-3-4-6-13/h7,9-10H,3-6,8H2,1-2H3,(H,15,16,17)
InChIKeyZYYWRMSAPCGRNA-UHFFFAOYSA-N
XLogP3.56
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)cyclopentyl]-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of N-[1-(chloromethyl)cyclopentyl]-6-propan-2-ylpyrimidin-4-amine (CID 65029648) is N-[1-(chloromethyl)cyclopentyl]-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-[1-(chloromethyl)cyclopentyl]-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for N-[1-(chloromethyl)cyclopentyl]-6-propan-2-ylpyrimidin-4-amine is CC(C)c1cc(NC2(CCl)CCCC2)ncn1.
What is the InChIKey of N-[1-(chloromethyl)cyclopentyl]-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is ZYYWRMSAPCGRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-10(2)11-7-12(16-9-15-11)17-13(8-14)5-3-4-6-13/h7,9-10H,3-6,8H2,1-2H3,(H,15,16,17).
What are the key properties of N-[1-(chloromethyl)cyclopentyl]-6-propan-2-ylpyrimidin-4-amine?
N-[1-(chloromethyl)cyclopentyl]-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 253.78 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)cyclopentyl]-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 65029648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).