(4S)-N-[(4-chloro-2-methylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)azepan-4-amine

C19H25ClN4 — CID 129342761

IUPAC(4S)-N-[(4-chloro-2-methylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)azepan-4-amine
SMILESCc1cc(Cl)ccc1CN(Cc1cncnc1)[C@H]1CCCNCC1
InChIInChI=1S/C19H25ClN4/c1-15-9-18(20)5-4-17(15)13-24(12-16-10-22-14-23-11-16)19-3-2-7-21-8-6-19/h4-5,9-11,14,19,21H,2-3,6-8,12-13H2,1H3/t19-/m0/s1
InChIKeyVAMLMQLUYLHDOV-IBGZPJMESA-N
MW344.89 g/mol
LogP3.58
Rot. Bonds5

About (4S)-N-[(4-chloro-2-methylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)azepan-4-amine

(4S)-N-[(4-chloro-2-methylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)azepan-4-amine (PubChem CID 129342761) has the molecular formula C19H25ClN4 and a molecular weight of 344.89 g/mol. Its IUPAC name is (4S)-N-[(4-chloro-2-methylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)azepan-4-amine.

Molecular Properties

Compound Name(4S)-N-[(4-chloro-2-methylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)azepan-4-amine
PubChem CID129342761
Molecular FormulaC19H25ClN4
Molecular Weight344.89 g/mol
Exact Mass344.18
IUPAC Name(4S)-N-[(4-chloro-2-methylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)azepan-4-amine
SMILESCc1cc(Cl)ccc1CN(Cc1cncnc1)[C@H]1CCCNCC1
InChIInChI=1S/C19H25ClN4/c1-15-9-18(20)5-4-17(15)13-24(12-16-10-22-14-23-11-16)19-3-2-7-21-8-6-19/h4-5,9-11,14,19,21H,2-3,6-8,12-13H2,1H3/t19-/m0/s1
InChIKeyVAMLMQLUYLHDOV-IBGZPJMESA-N
XLogP3.58
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4R)-azepan-4-yl]-2,5-dimethyl-N-(pyrimidin-5-ylmethyl)benzamide
CID 129465935
N-(1-benzofuran-2-ylmethyl)-N-(pyrimidin-5-ylmethyl)azepan-4-amine;hydrochloride
CID 154753773
N-[(5-chloro-2-fluorophenyl)methyl]-N-methylazepan-4-amine
CID 104974374
N-[(2,5-dichlorophenyl)methyl]-N-methylazepan-4-amine
CID 103519944
N-[(3-chloro-4-methylphenyl)methyl]-N-ethylazepan-4-amine;hydrochloride
CID 120844817
N-(cyclopropylmethyl)-N-(pyridin-3-ylmethyl)azepan-4-amine
CID 143113276
N-[(6-chloro-1H-indol-3-yl)methyl]-N-methylazepan-4-amine
CID 107171927
N-[(2,4-dimethylphenyl)methyl]-N-methylpiperidin-4-amine
CID 83713467
(4R)-N-[(2,5-difluorophenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 129475727
N-[(3,4-dichlorophenyl)methyl]-N-ethylpiperidin-4-amine
CID 54923832
N-[(2-bromo-4-methylphenyl)methyl]-N-methylazepan-4-amine
CID 107172051
N-[(2,4-dichlorophenyl)methyl]-N-[(1-fluorocyclopropyl)methyl]piperidin-4-amine
CID 58624333

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(4-chloro-2-methylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)azepan-4-amine?
The IUPAC name of (4S)-N-[(4-chloro-2-methylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)azepan-4-amine (CID 129342761) is (4S)-N-[(4-chloro-2-methylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)azepan-4-amine.
What is the SMILES notation for (4S)-N-[(4-chloro-2-methylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)azepan-4-amine?
The canonical SMILES for (4S)-N-[(4-chloro-2-methylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)azepan-4-amine is Cc1cc(Cl)ccc1CN(Cc1cncnc1)[C@H]1CCCNCC1.
What is the InChIKey of (4S)-N-[(4-chloro-2-methylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)azepan-4-amine?
The InChIKey is VAMLMQLUYLHDOV-IBGZPJMESA-N. The full InChI is InChI=1S/C19H25ClN4/c1-15-9-18(20)5-4-17(15)13-24(12-16-10-22-14-23-11-16)19-3-2-7-21-8-6-19/h4-5,9-11,14,19,21H,2-3,6-8,12-13H2,1H3/t19-/m0/s1.
What are the key properties of (4S)-N-[(4-chloro-2-methylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)azepan-4-amine?
(4S)-N-[(4-chloro-2-methylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)azepan-4-amine has a molecular weight of 344.89 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(4-chloro-2-methylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)azepan-4-amine is sourced from PubChem (CID 129342761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).