2-[(1S)-1-chloroethyl]pyrimidin-4-amine

C6H8ClN3 — CID 124512704

IUPAC2-[(1S)-1-chloroethyl]pyrimidin-4-amine
SMILESC[C@H](Cl)c1nccc(N)n1
InChIInChI=1S/C6H8ClN3/c1-4(7)6-9-3-2-5(8)10-6/h2-4H,1H3,(H2,8,9,10)/t4-/m0/s1
InChIKeyGYRPNAFKRXTCSA-BYPYZUCNSA-N
MW157.60 g/mol
LogP1.36
Rot. Bonds1

About 2-[(1S)-1-chloroethyl]pyrimidin-4-amine

2-[(1S)-1-chloroethyl]pyrimidin-4-amine (PubChem CID 124512704) has the molecular formula C6H8ClN3 and a molecular weight of 157.60 g/mol. Its IUPAC name is 2-[(1S)-1-chloroethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(1S)-1-chloroethyl]pyrimidin-4-amine
PubChem CID124512704
Molecular FormulaC6H8ClN3
Molecular Weight157.60 g/mol
Exact Mass157.04
IUPAC Name2-[(1S)-1-chloroethyl]pyrimidin-4-amine
SMILESC[C@H](Cl)c1nccc(N)n1
InChIInChI=1S/C6H8ClN3/c1-4(7)6-9-3-2-5(8)10-6/h2-4H,1H3,(H2,8,9,10)/t4-/m0/s1
InChIKeyGYRPNAFKRXTCSA-BYPYZUCNSA-N
XLogP1.36
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.60
LogP ≤ 51.36
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 2-[(1S)-1-chloroethyl]pyrimidin-4-amine?
The IUPAC name of 2-[(1S)-1-chloroethyl]pyrimidin-4-amine (CID 124512704) is 2-[(1S)-1-chloroethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[(1S)-1-chloroethyl]pyrimidin-4-amine?
The canonical SMILES for 2-[(1S)-1-chloroethyl]pyrimidin-4-amine is C[C@H](Cl)c1nccc(N)n1.
What is the InChIKey of 2-[(1S)-1-chloroethyl]pyrimidin-4-amine?
The InChIKey is GYRPNAFKRXTCSA-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H8ClN3/c1-4(7)6-9-3-2-5(8)10-6/h2-4H,1H3,(H2,8,9,10)/t4-/m0/s1.
What are the key properties of 2-[(1S)-1-chloroethyl]pyrimidin-4-amine?
2-[(1S)-1-chloroethyl]pyrimidin-4-amine has a molecular weight of 157.60 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-chloroethyl]pyrimidin-4-amine is sourced from PubChem (CID 124512704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).