[4-chloro-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate

C27H29ClN4O4 — CID 91566633

IUPAC[4-chloro-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2)nc1N1CCCC1
InChIInChI=1S/C27H29ClN4O4/c1-17(2)35-22-12-8-20(9-13-22)27(34)29-21-10-6-19(7-11-21)16-23-30-25(28)24(36-18(3)33)26(31-23)32-14-4-5-15-32/h6-13,17H,4-5,14-16H2,1-3H3,(H,29,34)
InChIKeyJXXTYCRQJNNBPS-UHFFFAOYSA-N
MW509.01 g/mol
LogP5.29
Rot. Bonds8

About [4-chloro-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate

[4-chloro-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate (PubChem CID 91566633) has the molecular formula C27H29ClN4O4 and a molecular weight of 509.01 g/mol. Its IUPAC name is [4-chloro-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-chloro-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
PubChem CID91566633
Molecular FormulaC27H29ClN4O4
Molecular Weight509.01 g/mol
Exact Mass508.19
IUPAC Name[4-chloro-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2)nc1N1CCCC1
InChIInChI=1S/C27H29ClN4O4/c1-17(2)35-22-12-8-20(9-13-22)27(34)29-21-10-6-19(7-11-21)16-23-30-25(28)24(36-18(3)33)26(31-23)32-14-4-5-15-32/h6-13,17H,4-5,14-16H2,1-3H3,(H,29,34)
InChIKeyJXXTYCRQJNNBPS-UHFFFAOYSA-N
XLogP5.29
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 55.29
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-propan-2-yloxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
The IUPAC name of [4-chloro-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate (CID 91566633) is [4-chloro-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate.
What is the SMILES notation for [4-chloro-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
The canonical SMILES for [4-chloro-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate is CC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2)nc1N1CCCC1.
What is the InChIKey of [4-chloro-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
The InChIKey is JXXTYCRQJNNBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O4/c1-17(2)35-22-12-8-20(9-13-22)27(34)29-21-10-6-19(7-11-21)16-23-30-25(28)24(36-18(3)33)26(31-23)32-14-4-5-15-32/h6-13,17H,4-5,14-16H2,1-3H3,(H,29,34).
What are the key properties of [4-chloro-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
[4-chloro-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate has a molecular weight of 509.01 g/mol, XLogP of 5.29, 8 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-propan-2-yloxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate is sourced from PubChem (CID 91566633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).