[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate

C23H23ClN4O4 — CID 91295768

IUPAC[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate
SMILESCOc1cccc(C(=O)Nc2ccc(Cc3nc(Cl)c(OC(C)=O)c(N(C)C)n3)cc2)c1
InChIInChI=1S/C23H23ClN4O4/c1-14(29)32-20-21(24)26-19(27-22(20)28(2)3)12-15-8-10-17(11-9-15)25-23(30)16-6-5-7-18(13-16)31-4/h5-11,13H,12H2,1-4H3,(H,25,30)
InChIKeyCMRCWZLDAUSBBU-UHFFFAOYSA-N
MW454.91 g/mol
LogP3.97
Rot. Bonds7

About [4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate

[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate (PubChem CID 91295768) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is [4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate
PubChem CID91295768
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate
SMILESCOc1cccc(C(=O)Nc2ccc(Cc3nc(Cl)c(OC(C)=O)c(N(C)C)n3)cc2)c1
InChIInChI=1S/C23H23ClN4O4/c1-14(29)32-20-21(24)26-19(27-22(20)28(2)3)12-15-8-10-17(11-9-15)25-23(30)16-6-5-7-18(13-16)31-4/h5-11,13H,12H2,1-4H3,(H,25,30)
InChIKeyCMRCWZLDAUSBBU-UHFFFAOYSA-N
XLogP3.97
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-chloro-6-(dimethylamino)-2-[[3-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl] acetate
CID 91589621
[4-(dimethylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl] acetate
CID 174506091
[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl] acetate
CID 91025892
[3-[[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928173
[3-[[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927723
[3-[[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928447
N-[4-[2-(4-chlorophenyl)ethylamino]phenyl]-3-methoxybenzamide
CID 112984117
3-methoxy-N-[4-(N-methylanilino)phenyl]benzamide
CID 112986095
3-propan-2-yloxy-N-[4-[[4-[(3-propan-2-yloxybenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 17142916
methyl 2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;propane
CID 142959777
[4-methyl-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
CID 91286580
N-(4-aminophenyl)-3-methoxybenzamide
CID 8566724

Frequently Asked Questions

What is the IUPAC name of [4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate?
The IUPAC name of [4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate (CID 91295768) is [4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate.
What is the SMILES notation for [4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate?
The canonical SMILES for [4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate is COc1cccc(C(=O)Nc2ccc(Cc3nc(Cl)c(OC(C)=O)c(N(C)C)n3)cc2)c1.
What is the InChIKey of [4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate?
The InChIKey is CMRCWZLDAUSBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-14(29)32-20-21(24)26-19(27-22(20)28(2)3)12-15-8-10-17(11-9-15)25-23(30)16-6-5-7-18(13-16)31-4/h5-11,13H,12H2,1-4H3,(H,25,30).
What are the key properties of [4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate?
[4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate has a molecular weight of 454.91 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl] acetate is sourced from PubChem (CID 91295768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).