6-(3-chloro-4-methylanilino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione

C25H30ClN7O3 — CID 142197016

IUPAC6-(3-chloro-4-methylanilino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione
SMILESCc1cc(C)nc(N2CCN(C(=O)CCCn3c(=O)cc(Nc4ccc(C)c(Cl)c4)[nH]c3=O)CC2)n1
InChIInChI=1S/C25H30ClN7O3/c1-16-6-7-19(14-20(16)26)29-21-15-23(35)33(25(36)30-21)8-4-5-22(34)31-9-11-32(12-10-31)24-27-17(2)13-18(3)28-24/h6-7,13-15,29H,4-5,8-12H2,1-3H3,(H,30,36)
InChIKeyFPRDKMLYBXYKOP-UHFFFAOYSA-N
MW512.01 g/mol
LogP2.78
Rot. Bonds7

About 6-(3-chloro-4-methylanilino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione

6-(3-chloro-4-methylanilino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione (PubChem CID 142197016) has the molecular formula C25H30ClN7O3 and a molecular weight of 512.01 g/mol. Its IUPAC name is 6-(3-chloro-4-methylanilino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-chloro-4-methylanilino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione
PubChem CID142197016
Molecular FormulaC25H30ClN7O3
Molecular Weight512.01 g/mol
Exact Mass511.21
IUPAC Name6-(3-chloro-4-methylanilino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione
SMILESCc1cc(C)nc(N2CCN(C(=O)CCCn3c(=O)cc(Nc4ccc(C)c(Cl)c4)[nH]c3=O)CC2)n1
InChIInChI=1S/C25H30ClN7O3/c1-16-6-7-19(14-20(16)26)29-21-15-23(35)33(25(36)30-21)8-4-5-22(34)31-9-11-32(12-10-31)24-27-17(2)13-18(3)28-24/h6-7,13-15,29H,4-5,8-12H2,1-3H3,(H,30,36)
InChIKeyFPRDKMLYBXYKOP-UHFFFAOYSA-N
XLogP2.78
TPSA116.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(3-chloro-4-methylanilino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-methylanilino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3-chloro-4-methylanilino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione (CID 142197016) is 6-(3-chloro-4-methylanilino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-chloro-4-methylanilino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-chloro-4-methylanilino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione is Cc1cc(C)nc(N2CCN(C(=O)CCCn3c(=O)cc(Nc4ccc(C)c(Cl)c4)[nH]c3=O)CC2)n1.
What is the InChIKey of 6-(3-chloro-4-methylanilino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione?
The InChIKey is FPRDKMLYBXYKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O3/c1-16-6-7-19(14-20(16)26)29-21-15-23(35)33(25(36)30-21)8-4-5-22(34)31-9-11-32(12-10-31)24-27-17(2)13-18(3)28-24/h6-7,13-15,29H,4-5,8-12H2,1-3H3,(H,30,36).
What are the key properties of 6-(3-chloro-4-methylanilino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione?
6-(3-chloro-4-methylanilino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione has a molecular weight of 512.01 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-methylanilino)-3-[4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 142197016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).