4-[6-chloro-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide

C24H27ClN6O3S — CID 42761639

IUPAC4-[6-chloro-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3cc(Cl)nc(SCC(=O)NCc4ccco4)n3)CC2C)c1
InChIInChI=1S/C24H27ClN6O3S/c1-16-5-3-6-18(11-16)27-24(33)31-9-8-30(14-17(31)2)21-12-20(25)28-23(29-21)35-15-22(32)26-13-19-7-4-10-34-19/h3-7,10-12,17H,8-9,13-15H2,1-2H3,(H,26,32)(H,27,33)
InChIKeyNXNQMLHHDQEJIA-UHFFFAOYSA-N
MW515.04 g/mol
LogP4.18
Rot. Bonds7

About 4-[6-chloro-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide

4-[6-chloro-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 42761639) has the molecular formula C24H27ClN6O3S and a molecular weight of 515.04 g/mol. Its IUPAC name is 4-[6-chloro-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-chloro-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
PubChem CID42761639
Molecular FormulaC24H27ClN6O3S
Molecular Weight515.04 g/mol
Exact Mass514.16
IUPAC Name4-[6-chloro-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3cc(Cl)nc(SCC(=O)NCc4ccco4)n3)CC2C)c1
InChIInChI=1S/C24H27ClN6O3S/c1-16-5-3-6-18(11-16)27-24(33)31-9-8-30(14-17(31)2)21-12-20(25)28-23(29-21)35-15-22(32)26-13-19-7-4-10-34-19/h3-7,10-12,17H,8-9,13-15H2,1-2H3,(H,26,32)(H,27,33)
InChIKeyNXNQMLHHDQEJIA-UHFFFAOYSA-N
XLogP4.18
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.04
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
4-[6-chloro-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761661
4-[6-chloro-2-[2-(1,2-diphenylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761652
4-[2-[2-(butylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42662791
4-[6-chloro-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42761592
(2R)-4-[6-chloro-2-[2-(diethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 93101043
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
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4320323
4-[2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42761573
N-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 42761619
4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 4286423

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-chloro-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide (CID 42761639) is 4-[6-chloro-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-chloro-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-chloro-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(c3cc(Cl)nc(SCC(=O)NCc4ccco4)n3)CC2C)c1.
What is the InChIKey of 4-[6-chloro-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide?
The InChIKey is NXNQMLHHDQEJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O3S/c1-16-5-3-6-18(11-16)27-24(33)31-9-8-30(14-17(31)2)21-12-20(25)28-23(29-21)35-15-22(32)26-13-19-7-4-10-34-19/h3-7,10-12,17H,8-9,13-15H2,1-2H3,(H,26,32)(H,27,33).
What are the key properties of 4-[6-chloro-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide?
4-[6-chloro-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 515.04 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42761639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).