2-(4-carbamoylanilino)-N-(2-chloro-6-fluorophenyl)-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidine-5-carboxamide

C28H25ClFN5O4S — CID 152918334

IUPAC2-(4-carbamoylanilino)-N-(2-chloro-6-fluorophenyl)-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidine-5-carboxamide
SMILESCC(C)S(=O)(=O)c1ccccc1Cc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(=O)Nc1c(F)cccc1Cl
InChIInChI=1S/C28H25ClFN5O4S/c1-16(2)40(38,39)24-9-4-3-6-18(24)14-23-20(27(37)35-25-21(29)7-5-8-22(25)30)15-32-28(34-23)33-19-12-10-17(11-13-19)26(31)36/h3-13,15-16H,14H2,1-2H3,(H2,31,36)(H,35,37)(H,32,33,34)
InChIKeyUIOHUXGWCIZZOS-UHFFFAOYSA-N
MW582.06 g/mol
LogP5.14
Rot. Bonds9

About 2-(4-carbamoylanilino)-N-(2-chloro-6-fluorophenyl)-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidine-5-carboxamide

2-(4-carbamoylanilino)-N-(2-chloro-6-fluorophenyl)-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 152918334) has the molecular formula C28H25ClFN5O4S and a molecular weight of 582.06 g/mol. Its IUPAC name is 2-(4-carbamoylanilino)-N-(2-chloro-6-fluorophenyl)-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-carbamoylanilino)-N-(2-chloro-6-fluorophenyl)-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidine-5-carboxamide
PubChem CID152918334
Molecular FormulaC28H25ClFN5O4S
Molecular Weight582.06 g/mol
Exact Mass581.13
IUPAC Name2-(4-carbamoylanilino)-N-(2-chloro-6-fluorophenyl)-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidine-5-carboxamide
SMILESCC(C)S(=O)(=O)c1ccccc1Cc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(=O)Nc1c(F)cccc1Cl
InChIInChI=1S/C28H25ClFN5O4S/c1-16(2)40(38,39)24-9-4-3-6-18(24)14-23-20(27(37)35-25-21(29)7-5-8-22(25)30)15-32-28(34-23)33-19-12-10-17(11-13-19)26(31)36/h3-13,15-16H,14H2,1-2H3,(H2,31,36)(H,35,37)(H,32,33,34)
InChIKeyUIOHUXGWCIZZOS-UHFFFAOYSA-N
XLogP5.14
TPSA144.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.06
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2-chloro-6-fluoroanilino)methyl]-2-N-(4-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 123356388
4-[[4-[(2-chlorophenyl)methyl]pyrimidin-2-yl]amino]benzamide
CID 160807964
5-[[5-[(2-chloro-6-fluorophenyl)carbamoyl]-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-yl]amino]-2-hydroxybenzoic acid
CID 159816073
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-chloro-6-fluoroanilino)pyrimidine-5-carboxamide
CID 165112363
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 175186504
4-[(5-chloro-4-phenylpyrimidin-2-yl)amino]benzamide
CID 117073988
1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
CID 118722215
5-chloro-N-(2-chloro-6-fluorophenyl)-2-(methylamino)pyridine-4-carboxamide
CID 114924765
2-(4-acetylanilino)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide
CID 109318222
2-(4-acetylanilino)-N-[(2-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257457
(E)-3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide
CID 164615089

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoylanilino)-N-(2-chloro-6-fluorophenyl)-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-carbamoylanilino)-N-(2-chloro-6-fluorophenyl)-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidine-5-carboxamide (CID 152918334) is 2-(4-carbamoylanilino)-N-(2-chloro-6-fluorophenyl)-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-carbamoylanilino)-N-(2-chloro-6-fluorophenyl)-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-carbamoylanilino)-N-(2-chloro-6-fluorophenyl)-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidine-5-carboxamide is CC(C)S(=O)(=O)c1ccccc1Cc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(=O)Nc1c(F)cccc1Cl.
What is the InChIKey of 2-(4-carbamoylanilino)-N-(2-chloro-6-fluorophenyl)-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is UIOHUXGWCIZZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O4S/c1-16(2)40(38,39)24-9-4-3-6-18(24)14-23-20(27(37)35-25-21(29)7-5-8-22(25)30)15-32-28(34-23)33-19-12-10-17(11-13-19)26(31)36/h3-13,15-16H,14H2,1-2H3,(H2,31,36)(H,35,37)(H,32,33,34).
What are the key properties of 2-(4-carbamoylanilino)-N-(2-chloro-6-fluorophenyl)-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidine-5-carboxamide?
2-(4-carbamoylanilino)-N-(2-chloro-6-fluorophenyl)-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 582.06 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoylanilino)-N-(2-chloro-6-fluorophenyl)-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 152918334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).