4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one

C26H31Cl2N5O — CID 137175143

IUPAC4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(Cl)cccc2Cl)nc(N(C)Cc2ccc(N3CCN(C)CC3)cc2)[nH]c1=O
InChIInChI=1S/C26H31Cl2N5O/c1-17(23-21(27)6-5-7-22(23)28)24-18(2)25(34)30-26(29-24)32(4)16-19-8-10-20(11-9-19)33-14-12-31(3)13-15-33/h5-11,17H,12-16H2,1-4H3,(H,29,30,34)
InChIKeyHPEPSXQDXQIPLK-UHFFFAOYSA-N
MW500.47 g/mol
LogP4.93
Rot. Bonds6

About 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one

4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one (PubChem CID 137175143) has the molecular formula C26H31Cl2N5O and a molecular weight of 500.47 g/mol. Its IUPAC name is 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one
PubChem CID137175143
Molecular FormulaC26H31Cl2N5O
Molecular Weight500.47 g/mol
Exact Mass499.19
IUPAC Name4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(Cl)cccc2Cl)nc(N(C)Cc2ccc(N3CCN(C)CC3)cc2)[nH]c1=O
InChIInChI=1S/C26H31Cl2N5O/c1-17(23-21(27)6-5-7-22(23)28)24-18(2)25(34)30-26(29-24)32(4)16-19-8-10-20(11-9-19)33-14-12-31(3)13-15-33/h5-11,17H,12-16H2,1-4H3,(H,29,30,34)
InChIKeyHPEPSXQDXQIPLK-UHFFFAOYSA-N
XLogP4.93
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one (CID 137175143) is 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one is Cc1c(C(C)c2c(Cl)cccc2Cl)nc(N(C)Cc2ccc(N3CCN(C)CC3)cc2)[nH]c1=O.
What is the InChIKey of 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one?
The InChIKey is HPEPSXQDXQIPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N5O/c1-17(23-21(27)6-5-7-22(23)28)24-18(2)25(34)30-26(29-24)32(4)16-19-8-10-20(11-9-19)33-14-12-31(3)13-15-33/h5-11,17H,12-16H2,1-4H3,(H,29,30,34).
What are the key properties of 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one?
4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one has a molecular weight of 500.47 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137175143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).