2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone

C29H37ClN6O2S — CID 3515934

IUPAC2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
SMILESCCOc1ccccc1N1CCN(C(=O)CSc2nc(Cl)cc(N(CCN(C)C)Cc3ccccc3)n2)CC1
InChIInChI=1S/C29H37ClN6O2S/c1-4-38-25-13-9-8-12-24(25)34-16-18-35(19-17-34)28(37)22-39-29-31-26(30)20-27(32-29)36(15-14-33(2)3)21-23-10-6-5-7-11-23/h5-13,20H,4,14-19,21-22H2,1-3H3
InChIKeyDGXDUTBKASPPDY-UHFFFAOYSA-N
MW569.18 g/mol
LogP4.54
Rot. Bonds12

About 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone

2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 3515934) has the molecular formula C29H37ClN6O2S and a molecular weight of 569.18 g/mol. Its IUPAC name is 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
PubChem CID3515934
Molecular FormulaC29H37ClN6O2S
Molecular Weight569.18 g/mol
Exact Mass568.24
IUPAC Name2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
SMILESCCOc1ccccc1N1CCN(C(=O)CSc2nc(Cl)cc(N(CCN(C)C)Cc3ccccc3)n2)CC1
InChIInChI=1S/C29H37ClN6O2S/c1-4-38-25-13-9-8-12-24(25)34-16-18-35(19-17-34)28(37)22-39-29-31-26(30)20-27(32-29)36(15-14-33(2)3)21-23-10-6-5-7-11-23/h5-13,20H,4,14-19,21-22H2,1-3H3
InChIKeyDGXDUTBKASPPDY-UHFFFAOYSA-N
XLogP4.54
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.18
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 3571268
2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 42764719
[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 42754473
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 3950657
1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone
CID 42754050
2-[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 42753991
[4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 4258626
4-[6-chloro-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761668
2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 4694838
[3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42660424
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 4647650
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 42753920

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone (CID 3515934) is 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone is CCOc1ccccc1N1CCN(C(=O)CSc2nc(Cl)cc(N(CCN(C)C)Cc3ccccc3)n2)CC1.
What is the InChIKey of 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is DGXDUTBKASPPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN6O2S/c1-4-38-25-13-9-8-12-24(25)34-16-18-35(19-17-34)28(37)22-39-29-31-26(30)20-27(32-29)36(15-14-33(2)3)21-23-10-6-5-7-11-23/h5-13,20H,4,14-19,21-22H2,1-3H3.
What are the key properties of 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone?
2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 569.18 g/mol, XLogP of 4.54, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3515934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).