4-[3-[(2,6-dichlorophenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C27H21Cl2FN6O3 — CID 118888909

IUPAC4-[3-[(2,6-dichlorophenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3c(Cl)cccc3Cl)c2)NC(=O)N1
InChIInChI=1S/C27H21Cl2FN6O3/c1-13-23(26(38)34-16-6-8-22-15(9-16)11-32-36-22)24(35-27(39)33-13)14-5-7-21(30)17(10-14)25(37)31-12-18-19(28)3-2-4-20(18)29/h2-11,24H,12H2,1H3,(H,31,37)(H,32,36)(H,34,38)(H2,33,35,39)
InChIKeyWTXKZWYFQBECHP-UHFFFAOYSA-N
MW567.41 g/mol
LogP5.21
Rot. Bonds6

About 4-[3-[(2,6-dichlorophenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-[3-[(2,6-dichlorophenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 118888909) has the molecular formula C27H21Cl2FN6O3 and a molecular weight of 567.41 g/mol. Its IUPAC name is 4-[3-[(2,6-dichlorophenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[3-[(2,6-dichlorophenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID118888909
Molecular FormulaC27H21Cl2FN6O3
Molecular Weight567.41 g/mol
Exact Mass566.10
IUPAC Name4-[3-[(2,6-dichlorophenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3c(Cl)cccc3Cl)c2)NC(=O)N1
InChIInChI=1S/C27H21Cl2FN6O3/c1-13-23(26(38)34-16-6-8-22-15(9-16)11-32-36-22)24(35-27(39)33-13)14-5-7-21(30)17(10-14)25(37)31-12-18-19(28)3-2-4-20(18)29/h2-11,24H,12H2,1H3,(H,31,37)(H,32,36)(H,34,38)(H2,33,35,39)
InChIKeyWTXKZWYFQBECHP-UHFFFAOYSA-N
XLogP5.21
TPSA128.01 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.41
LogP ≤ 55.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,6-dichlorophenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-[3-[(2,6-dichlorophenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 118888909) is 4-[3-[(2,6-dichlorophenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[3-[(2,6-dichlorophenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-[3-[(2,6-dichlorophenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3c(Cl)cccc3Cl)c2)NC(=O)N1.
What is the InChIKey of 4-[3-[(2,6-dichlorophenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is WTXKZWYFQBECHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2FN6O3/c1-13-23(26(38)34-16-6-8-22-15(9-16)11-32-36-22)24(35-27(39)33-13)14-5-7-21(30)17(10-14)25(37)31-12-18-19(28)3-2-4-20(18)29/h2-11,24H,12H2,1H3,(H,31,37)(H,32,36)(H,34,38)(H2,33,35,39).
What are the key properties of 4-[3-[(2,6-dichlorophenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-[3-[(2,6-dichlorophenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 567.41 g/mol, XLogP of 5.21, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,6-dichlorophenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 118888909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).