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

C25H29Cl2N5O — CID 137175228

IUPAC4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(N(C)Cc2ccc(N3CCN(C)CC3)cc2)[nH]c1=O
InChIInChI=1S/C25H29Cl2N5O/c1-17-23(15-20-21(26)5-4-6-22(20)27)28-25(29-24(17)33)31(3)16-18-7-9-19(10-8-18)32-13-11-30(2)12-14-32/h4-10H,11-16H2,1-3H3,(H,28,29,33)
InChIKeyDOXIARRHDLJNGD-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.36
Rot. Bonds6

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

4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one (PubChem CID 137175228) has the molecular formula C25H29Cl2N5O and a molecular weight of 486.45 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one
PubChem CID137175228
Molecular FormulaC25H29Cl2N5O
Molecular Weight486.45 g/mol
Exact Mass485.17
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(N(C)Cc2ccc(N3CCN(C)CC3)cc2)[nH]c1=O
InChIInChI=1S/C25H29Cl2N5O/c1-17-23(15-20-21(26)5-4-6-22(20)27)28-25(29-24(17)33)31(3)16-18-7-9-19(10-8-18)32-13-11-30(2)12-14-32/h4-10H,11-16H2,1-3H3,(H,28,29,33)
InChIKeyDOXIARRHDLJNGD-UHFFFAOYSA-N
XLogP4.36
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.36
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-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one (CID 137175228) is 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one is Cc1c(Cc2c(Cl)cccc2Cl)nc(N(C)Cc2ccc(N3CCN(C)CC3)cc2)[nH]c1=O.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one?
The InChIKey is DOXIARRHDLJNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N5O/c1-17-23(15-20-21(26)5-4-6-22(20)27)28-25(29-24(17)33)31(3)16-18-7-9-19(10-8-18)32-13-11-30(2)12-14-32/h4-10H,11-16H2,1-3H3,(H,28,29,33).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one has a molecular weight of 486.45 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137175228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).