2-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl-methylamino]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one

C24H22ClN5O2 — CID 67952600

IUPAC2-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl-methylamino]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1cc(Oc2ccc(CN(C)c3ncc(Cc4cncnc4)c(=O)[nH]3)cc2)ccc1Cl
InChIInChI=1S/C24H22ClN5O2/c1-16-9-21(7-8-22(16)25)32-20-5-3-17(4-6-20)14-30(2)24-28-13-19(23(31)29-24)10-18-11-26-15-27-12-18/h3-9,11-13,15H,10,14H2,1-2H3,(H,28,29,31)
InChIKeyFRBZCIUAWHLDRW-UHFFFAOYSA-N
MW447.93 g/mol
LogP4.54
Rot. Bonds7

About 2-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl-methylamino]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one

2-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl-methylamino]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 67952600) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 2-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl-methylamino]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl-methylamino]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one
PubChem CID67952600
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name2-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl-methylamino]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1cc(Oc2ccc(CN(C)c3ncc(Cc4cncnc4)c(=O)[nH]3)cc2)ccc1Cl
InChIInChI=1S/C24H22ClN5O2/c1-16-9-21(7-8-22(16)25)32-20-5-3-17(4-6-20)14-30(2)24-28-13-19(23(31)29-24)10-18-11-26-15-27-12-18/h3-9,11-13,15H,10,14H2,1-2H3,(H,28,29,31)
InChIKeyFRBZCIUAWHLDRW-UHFFFAOYSA-N
XLogP4.54
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-(pyridazin-4-ylmethyl)-1H-pyrimidin-6-one
CID 67952715
2-[2-[4-(4-chloro-3-methylphenoxy)phenyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
CID 67952712
2-[2-[4-(3-chloro-4-methylphenoxy)phenyl]ethylamino]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 67952709
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 67952495
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethoxy]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
CID 86666234
2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 67776328
1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-1-methylguanidine
CID 67952510
N-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 23478082
4-(4-chloro-3-methylphenoxy)-6-(4-ethylphenoxy)pyrimidin-5-amine
CID 19153248
4-(bromomethyl)-2-chloro-1-(4-chloro-3-methylphenoxy)benzene
CID 107086354
4-[1-(2,6-dichlorophenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]-5-methyl-1H-pyrimidin-6-one
CID 137175144
5-(pyrimidin-5-ylmethyl)-2-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]-1H-pyrimidin-6-one
CID 67776475

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl-methylamino]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl-methylamino]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one (CID 67952600) is 2-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl-methylamino]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl-methylamino]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl-methylamino]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one is Cc1cc(Oc2ccc(CN(C)c3ncc(Cc4cncnc4)c(=O)[nH]3)cc2)ccc1Cl.
What is the InChIKey of 2-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl-methylamino]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is FRBZCIUAWHLDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-16-9-21(7-8-22(16)25)32-20-5-3-17(4-6-20)14-30(2)24-28-13-19(23(31)29-24)10-18-11-26-15-27-12-18/h3-9,11-13,15H,10,14H2,1-2H3,(H,28,29,31).
What are the key properties of 2-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl-methylamino]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one?
2-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl-methylamino]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 447.93 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl-methylamino]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 67952600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).