[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C27H31ClN4OS — CID 5240087

IUPAC[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCCN(CCC)c1cc(Cl)nc(SCc2cccc(C(=O)N3CCc4ccccc4C3)c2)n1
InChIInChI=1S/C27H31ClN4OS/c1-3-13-31(14-4-2)25-17-24(28)29-27(30-25)34-19-20-8-7-11-22(16-20)26(33)32-15-12-21-9-5-6-10-23(21)18-32/h5-11,16-17H,3-4,12-15,18-19H2,1-2H3
InChIKeyNWJYKCLGNRFPNW-UHFFFAOYSA-N
MW495.09 g/mol
LogP6.25
Rot. Bonds9

About [3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 5240087) has the molecular formula C27H31ClN4OS and a molecular weight of 495.09 g/mol. Its IUPAC name is [3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID5240087
Molecular FormulaC27H31ClN4OS
Molecular Weight495.09 g/mol
Exact Mass494.19
IUPAC Name[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCCN(CCC)c1cc(Cl)nc(SCc2cccc(C(=O)N3CCc4ccccc4C3)c2)n1
InChIInChI=1S/C27H31ClN4OS/c1-3-13-31(14-4-2)25-17-24(28)29-27(30-25)34-19-20-8-7-11-22(16-20)26(33)32-15-12-21-9-5-6-10-23(21)18-32/h5-11,16-17H,3-4,12-15,18-19H2,1-2H3
InChIKeyNWJYKCLGNRFPNW-UHFFFAOYSA-N
XLogP6.25
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.09
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 42764728
1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 42754247
[3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42660444
(4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone
CID 42768707
3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide
CID 42754278
[3-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 42660372
3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide
CID 4301235
3,4-dihydro-1H-isoquinolin-2-yl-[6-(dipropylamino)pyrimidin-4-yl]methanone
CID 109350765
[3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42660424
1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 3916699
[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1055665
[3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 4045647

Frequently Asked Questions

What is the IUPAC name of [3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 5240087) is [3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is CCCN(CCC)c1cc(Cl)nc(SCc2cccc(C(=O)N3CCc4ccccc4C3)c2)n1.
What is the InChIKey of [3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is NWJYKCLGNRFPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4OS/c1-3-13-31(14-4-2)25-17-24(28)29-27(30-25)34-19-20-8-7-11-22(16-20)26(33)32-15-12-21-9-5-6-10-23(21)18-32/h5-11,16-17H,3-4,12-15,18-19H2,1-2H3.
What are the key properties of [3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 495.09 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 5240087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).