(1S)-N-[(5-chloro-2-pyridinyl)methyl]-1-pyrimidin-2-ylethanamine

C12H13ClN4 — CID 156830681

IUPAC(1S)-N-[(5-chloro-2-pyridinyl)methyl]-1-pyrimidin-2-ylethanamine
SMILESC[C@H](NCc1ccc(Cl)cn1)c1ncccn1
InChIInChI=1S/C12H13ClN4/c1-9(12-14-5-2-6-15-12)16-8-11-4-3-10(13)7-17-11/h2-7,9,16H,8H2,1H3/t9-/m0/s1
InChIKeyKKOUFAYOGOWMHV-VIFPVBQESA-N
MW248.72 g/mol
LogP2.38
Rot. Bonds4

About (1S)-N-[(5-chloro-2-pyridinyl)methyl]-1-pyrimidin-2-ylethanamine

(1S)-N-[(5-chloro-2-pyridinyl)methyl]-1-pyrimidin-2-ylethanamine (PubChem CID 156830681) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is (1S)-N-[(5-chloro-2-pyridinyl)methyl]-1-pyrimidin-2-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(5-chloro-2-pyridinyl)methyl]-1-pyrimidin-2-ylethanamine
PubChem CID156830681
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name(1S)-N-[(5-chloro-2-pyridinyl)methyl]-1-pyrimidin-2-ylethanamine
SMILESC[C@H](NCc1ccc(Cl)cn1)c1ncccn1
InChIInChI=1S/C12H13ClN4/c1-9(12-14-5-2-6-15-12)16-8-11-4-3-10(13)7-17-11/h2-7,9,16H,8H2,1H3/t9-/m0/s1
InChIKeyKKOUFAYOGOWMHV-VIFPVBQESA-N
XLogP2.38
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-N-[(5-chloro-2-pyridinyl)methyl]-1-pyrimidin-2-ylethanamine
CID 156830628
(1R)-N-[(5-propan-2-yl-2-pyridinyl)methyl]-1-pyrimidin-2-ylethanamine
CID 175811445
N-[(5-chloro-2-pyridinyl)methyl]-1-(1,3-thiazol-5-yl)ethanamine
CID 115906661
N-[(5-chloro-2-pyridinyl)methyl]heptan-2-amine
CID 115906670
N-[(5-bromopyrazin-2-yl)methyl]-1-pyrimidin-2-ylethanamine
CID 156830289
N-[(5-chloro-2-pyridinyl)methyl]-2-methylpropan-2-amine
CID 58946113
(1R)-N-[(6-methoxypyridazin-3-yl)methyl]-1-pyrimidin-2-ylethanamine
CID 156830398
(1R)-1-(5-chloro-2-pyridinyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]ethanamine
CID 168750268
3-[(5-chloro-2-pyridinyl)methylamino]-N-methylbutanamide
CID 115906699
(1S)-1-(4-chlorophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 81354039
2-N-[(5-chloro-2-pyridinyl)methyl]-1-N-(2-methoxyethyl)propane-1,2-diamine
CID 113407636
N-[(5-chloro-2-pyridinyl)methyl]-3-methylhex-5-en-2-amine
CID 115906693

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-chloro-2-pyridinyl)methyl]-1-pyrimidin-2-ylethanamine?
The IUPAC name of (1S)-N-[(5-chloro-2-pyridinyl)methyl]-1-pyrimidin-2-ylethanamine (CID 156830681) is (1S)-N-[(5-chloro-2-pyridinyl)methyl]-1-pyrimidin-2-ylethanamine.
What is the SMILES notation for (1S)-N-[(5-chloro-2-pyridinyl)methyl]-1-pyrimidin-2-ylethanamine?
The canonical SMILES for (1S)-N-[(5-chloro-2-pyridinyl)methyl]-1-pyrimidin-2-ylethanamine is C[C@H](NCc1ccc(Cl)cn1)c1ncccn1.
What is the InChIKey of (1S)-N-[(5-chloro-2-pyridinyl)methyl]-1-pyrimidin-2-ylethanamine?
The InChIKey is KKOUFAYOGOWMHV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13ClN4/c1-9(12-14-5-2-6-15-12)16-8-11-4-3-10(13)7-17-11/h2-7,9,16H,8H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-N-[(5-chloro-2-pyridinyl)methyl]-1-pyrimidin-2-ylethanamine?
(1S)-N-[(5-chloro-2-pyridinyl)methyl]-1-pyrimidin-2-ylethanamine has a molecular weight of 248.72 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-chloro-2-pyridinyl)methyl]-1-pyrimidin-2-ylethanamine is sourced from PubChem (CID 156830681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).