[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate

C27H29ClN4O4 — CID 87271835

IUPAC[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
SMILESCOc1c(C)cc(C(=O)Nc2ccc(Cc3nc(Cl)c(OC(C)=O)c(N4CCCC4)n3)cc2)cc1C
InChIInChI=1S/C27H29ClN4O4/c1-16-13-20(14-17(2)23(16)35-4)27(34)29-21-9-7-19(8-10-21)15-22-30-25(28)24(36-18(3)33)26(31-22)32-11-5-6-12-32/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,29,34)
InChIKeyXGAXCSQZBPLANK-UHFFFAOYSA-N
MW509.01 g/mol
LogP5.12
Rot. Bonds7

About [4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate

[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate (PubChem CID 87271835) has the molecular formula C27H29ClN4O4 and a molecular weight of 509.01 g/mol. Its IUPAC name is [4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
PubChem CID87271835
Molecular FormulaC27H29ClN4O4
Molecular Weight509.01 g/mol
Exact Mass508.19
IUPAC Name[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
SMILESCOc1c(C)cc(C(=O)Nc2ccc(Cc3nc(Cl)c(OC(C)=O)c(N4CCCC4)n3)cc2)cc1C
InChIInChI=1S/C27H29ClN4O4/c1-16-13-20(14-17(2)23(16)35-4)27(34)29-21-9-7-19(8-10-21)15-22-30-25(28)24(36-18(3)33)26(31-22)32-11-5-6-12-32/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,29,34)
InChIKeyXGAXCSQZBPLANK-UHFFFAOYSA-N
XLogP5.12
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
The IUPAC name of [4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate (CID 87271835) is [4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate.
What is the SMILES notation for [4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
The canonical SMILES for [4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate is COc1c(C)cc(C(=O)Nc2ccc(Cc3nc(Cl)c(OC(C)=O)c(N4CCCC4)n3)cc2)cc1C.
What is the InChIKey of [4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
The InChIKey is XGAXCSQZBPLANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O4/c1-16-13-20(14-17(2)23(16)35-4)27(34)29-21-9-7-19(8-10-21)15-22-30-25(28)24(36-18(3)33)26(31-22)32-11-5-6-12-32/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,29,34).
What are the key properties of [4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
[4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate has a molecular weight of 509.01 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[4-[(4-methoxy-3,5-dimethylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate is sourced from PubChem (CID 87271835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).