N-[[2-[(4-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]methyl]propan-1-amine

C15H18ClN3S — CID 66142645

IUPACN-[[2-[(4-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(CSc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H18ClN3S/c1-2-8-17-10-13-7-9-18-15(19-13)11-20-14-5-3-12(16)4-6-14/h3-7,9,17H,2,8,10-11H2,1H3
InChIKeyCLVXKJPLPGNYDT-UHFFFAOYSA-N
MW307.85 g/mol
LogP3.92
Rot. Bonds7

About N-[[2-[(4-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]methyl]propan-1-amine

N-[[2-[(4-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]methyl]propan-1-amine (PubChem CID 66142645) has the molecular formula C15H18ClN3S and a molecular weight of 307.85 g/mol. Its IUPAC name is N-[[2-[(4-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(4-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]methyl]propan-1-amine
PubChem CID66142645
Molecular FormulaC15H18ClN3S
Molecular Weight307.85 g/mol
Exact Mass307.09
IUPAC NameN-[[2-[(4-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(CSc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H18ClN3S/c1-2-8-17-10-13-7-9-18-15(19-13)11-20-14-5-3-12(16)4-6-14/h3-7,9,17H,2,8,10-11H2,1H3
InChIKeyCLVXKJPLPGNYDT-UHFFFAOYSA-N
XLogP3.92
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(phenylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-1-amine
CID 65143640
4-(chloromethyl)-2-[(4-chlorophenyl)sulfanylmethyl]pyrimidine
CID 66144593
N-[[2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]methyl]ethanamine
CID 66064251
2-[(4-chlorophenyl)sulfanylmethyl]-N-ethylpyrimidin-4-amine
CID 66144588
4-chloro-2-[(4-chlorophenyl)sulfanylmethyl]pyrimidine
CID 66143757
N-[[2-(methoxymethyl)pyrimidin-4-yl]methyl]propan-1-amine
CID 62746833
N-[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine
CID 62747011
N-[[2-[(4-chlorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine
CID 66143625
N-[[2-(3,3-dimethylbutyl)pyrimidin-4-yl]methyl]propan-1-amine
CID 114212057
N-[(2-methylpyrimidin-4-yl)methyl]propan-1-amine
CID 46785088
N-[[2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]propan-1-amine
CID 79964002
5-chloro-6-[(4-chlorophenyl)sulfanylmethyl]-N-propylpyridin-2-amine
CID 63486396

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(4-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]methyl]propan-1-amine (CID 66142645) is N-[[2-[(4-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(4-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(4-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]methyl]propan-1-amine is CCCNCc1ccnc(CSc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[[2-[(4-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]methyl]propan-1-amine?
The InChIKey is CLVXKJPLPGNYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3S/c1-2-8-17-10-13-7-9-18-15(19-13)11-20-14-5-3-12(16)4-6-14/h3-7,9,17H,2,8,10-11H2,1H3.
What are the key properties of N-[[2-[(4-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]methyl]propan-1-amine?
N-[[2-[(4-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]methyl]propan-1-amine has a molecular weight of 307.85 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66142645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).