N-[[(3S)-7-amino-6-methyl-2,3,4,5-tetrahydrooxepin-3-yl]methyl]-2-chloropyridin-4-amine

C13H18ClN3O — CID 163765705

IUPACN-[[(3S)-7-amino-6-methyl-2,3,4,5-tetrahydrooxepin-3-yl]methyl]-2-chloropyridin-4-amine
SMILESCC1=C(N)OC[C@H](CNc2ccnc(Cl)c2)CC1
InChIInChI=1S/C13H18ClN3O/c1-9-2-3-10(8-18-13(9)15)7-17-11-4-5-16-12(14)6-11/h4-6,10H,2-3,7-8,15H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyMCBVWZJNEKXFBT-JTQLQIEISA-N
MW267.76 g/mol
LogP2.76
Rot. Bonds3

About N-[[(3S)-7-amino-6-methyl-2,3,4,5-tetrahydrooxepin-3-yl]methyl]-2-chloropyridin-4-amine

N-[[(3S)-7-amino-6-methyl-2,3,4,5-tetrahydrooxepin-3-yl]methyl]-2-chloropyridin-4-amine (PubChem CID 163765705) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is N-[[(3S)-7-amino-6-methyl-2,3,4,5-tetrahydrooxepin-3-yl]methyl]-2-chloropyridin-4-amine.

Molecular Properties

Compound NameN-[[(3S)-7-amino-6-methyl-2,3,4,5-tetrahydrooxepin-3-yl]methyl]-2-chloropyridin-4-amine
PubChem CID163765705
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC NameN-[[(3S)-7-amino-6-methyl-2,3,4,5-tetrahydrooxepin-3-yl]methyl]-2-chloropyridin-4-amine
SMILESCC1=C(N)OC[C@H](CNc2ccnc(Cl)c2)CC1
InChIInChI=1S/C13H18ClN3O/c1-9-2-3-10(8-18-13(9)15)7-17-11-4-5-16-12(14)6-11/h4-6,10H,2-3,7-8,15H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyMCBVWZJNEKXFBT-JTQLQIEISA-N
XLogP2.76
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-7-amino-6-methyl-2,3,4,5-tetrahydrooxepin-3-yl]methyl]-2-chloropyridin-4-amine?
The IUPAC name of N-[[(3S)-7-amino-6-methyl-2,3,4,5-tetrahydrooxepin-3-yl]methyl]-2-chloropyridin-4-amine (CID 163765705) is N-[[(3S)-7-amino-6-methyl-2,3,4,5-tetrahydrooxepin-3-yl]methyl]-2-chloropyridin-4-amine.
What is the SMILES notation for N-[[(3S)-7-amino-6-methyl-2,3,4,5-tetrahydrooxepin-3-yl]methyl]-2-chloropyridin-4-amine?
The canonical SMILES for N-[[(3S)-7-amino-6-methyl-2,3,4,5-tetrahydrooxepin-3-yl]methyl]-2-chloropyridin-4-amine is CC1=C(N)OC[C@H](CNc2ccnc(Cl)c2)CC1.
What is the InChIKey of N-[[(3S)-7-amino-6-methyl-2,3,4,5-tetrahydrooxepin-3-yl]methyl]-2-chloropyridin-4-amine?
The InChIKey is MCBVWZJNEKXFBT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-9-2-3-10(8-18-13(9)15)7-17-11-4-5-16-12(14)6-11/h4-6,10H,2-3,7-8,15H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of N-[[(3S)-7-amino-6-methyl-2,3,4,5-tetrahydrooxepin-3-yl]methyl]-2-chloropyridin-4-amine?
N-[[(3S)-7-amino-6-methyl-2,3,4,5-tetrahydrooxepin-3-yl]methyl]-2-chloropyridin-4-amine has a molecular weight of 267.76 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-7-amino-6-methyl-2,3,4,5-tetrahydrooxepin-3-yl]methyl]-2-chloropyridin-4-amine is sourced from PubChem (CID 163765705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).