(2R)-4-[6-chloro-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide

C22H28Cl2N6O2S — CID 93101043

IUPAC(2R)-4-[6-chloro-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
SMILESCCN(CC)C(=O)CSc1nc(Cl)cc(N2CCN(C(=O)Nc3cccc(Cl)c3)[C@H](C)C2)n1
InChIInChI=1S/C22H28Cl2N6O2S/c1-4-28(5-2)20(31)14-33-21-26-18(24)12-19(27-21)29-9-10-30(15(3)13-29)22(32)25-17-8-6-7-16(23)11-17/h6-8,11-12,15H,4-5,9-10,13-14H2,1-3H3,(H,25,32)/t15-/m1/s1
InChIKeyZDRHZOKUDZMTGR-OAHLLOKOSA-N
MW511.48 g/mol
LogP4.49
Rot. Bonds7

About (2R)-4-[6-chloro-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide

(2R)-4-[6-chloro-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 93101043) has the molecular formula C22H28Cl2N6O2S and a molecular weight of 511.48 g/mol. Its IUPAC name is (2R)-4-[6-chloro-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-[6-chloro-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
PubChem CID93101043
Molecular FormulaC22H28Cl2N6O2S
Molecular Weight511.48 g/mol
Exact Mass510.14
IUPAC Name(2R)-4-[6-chloro-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
SMILESCCN(CC)C(=O)CSc1nc(Cl)cc(N2CCN(C(=O)Nc3cccc(Cl)c3)[C@H](C)C2)n1
InChIInChI=1S/C22H28Cl2N6O2S/c1-4-28(5-2)20(31)14-33-21-26-18(24)12-19(27-21)29-9-10-30(15(3)13-29)22(32)25-17-8-6-7-16(23)11-17/h6-8,11-12,15H,4-5,9-10,13-14H2,1-3H3,(H,25,32)/t15-/m1/s1
InChIKeyZDRHZOKUDZMTGR-OAHLLOKOSA-N
XLogP4.49
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42662791
2-[4-chloro-6-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 1052513
4-[2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42761573
4-[6-chloro-2-[2-oxo-2-(pentylamino)ethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761663
(2S)-4-[6-chloro-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 93101096
2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide
CID 3522322
4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42761572
4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761652
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-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide
CID 42764662
4-[6-chloro-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761639
4-[6-chloro-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761661

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-chloro-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-4-[6-chloro-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide (CID 93101043) is (2R)-4-[6-chloro-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-[6-chloro-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-4-[6-chloro-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide is CCN(CC)C(=O)CSc1nc(Cl)cc(N2CCN(C(=O)Nc3cccc(Cl)c3)[C@H](C)C2)n1.
What is the InChIKey of (2R)-4-[6-chloro-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is ZDRHZOKUDZMTGR-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28Cl2N6O2S/c1-4-28(5-2)20(31)14-33-21-26-18(24)12-19(27-21)29-9-10-30(15(3)13-29)22(32)25-17-8-6-7-16(23)11-17/h6-8,11-12,15H,4-5,9-10,13-14H2,1-3H3,(H,25,32)/t15-/m1/s1.
What are the key properties of (2R)-4-[6-chloro-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide?
(2R)-4-[6-chloro-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 511.48 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-chloro-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 93101043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).