6-chloro-2-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-4-amine

C12H19ClN4 — CID 80935978

IUPAC6-chloro-2-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-4-amine
SMILESCCc1nc(Cl)cc(NCC2CCN(C)C2)n1
InChIInChI=1S/C12H19ClN4/c1-3-11-15-10(13)6-12(16-11)14-7-9-4-5-17(2)8-9/h6,9H,3-5,7-8H2,1-2H3,(H,14,15,16)
InChIKeyKKKJPHDGZBIQRN-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.06
Rot. Bonds4

About 6-chloro-2-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-4-amine

6-chloro-2-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-4-amine (PubChem CID 80935978) has the molecular formula C12H19ClN4 and a molecular weight of 254.76 g/mol. Its IUPAC name is 6-chloro-2-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-4-amine
PubChem CID80935978
Molecular FormulaC12H19ClN4
Molecular Weight254.76 g/mol
Exact Mass254.13
IUPAC Name6-chloro-2-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-4-amine
SMILESCCc1nc(Cl)cc(NCC2CCN(C)C2)n1
InChIInChI=1S/C12H19ClN4/c1-3-11-15-10(13)6-12(16-11)14-7-9-4-5-17(2)8-9/h6,9H,3-5,7-8H2,1-2H3,(H,14,15,16)
InChIKeyKKKJPHDGZBIQRN-UHFFFAOYSA-N
XLogP2.06
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-4-amine (CID 80935978) is 6-chloro-2-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-4-amine is CCc1nc(Cl)cc(NCC2CCN(C)C2)n1.
What is the InChIKey of 6-chloro-2-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-4-amine?
The InChIKey is KKKJPHDGZBIQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4/c1-3-11-15-10(13)6-12(16-11)14-7-9-4-5-17(2)8-9/h6,9H,3-5,7-8H2,1-2H3,(H,14,15,16).
What are the key properties of 6-chloro-2-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-4-amine?
6-chloro-2-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-4-amine has a molecular weight of 254.76 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 80935978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).