pyrimidin-5-yl N-[1-acetyl-3-[[2-chloro-4-(2-chloro-4-methoxyphenoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]carbamate

C26H25Cl2N5O6 — CID 67534114

IUPACpyrimidin-5-yl N-[1-acetyl-3-[[2-chloro-4-(2-chloro-4-methoxyphenoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)Oc4cncnc4)CCN(C(C)=O)C3)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C26H25Cl2N5O6/c1-16(34)33-8-7-26(14-33,32-25(36)39-20-12-29-15-30-13-20)24(35)31-11-17-3-4-19(10-21(17)27)38-23-6-5-18(37-2)9-22(23)28/h3-6,9-10,12-13,15H,7-8,11,14H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyUNHQPLAQMKUXOX-UHFFFAOYSA-N
MW574.42 g/mol
LogP3.98
Rot. Bonds8

About pyrimidin-5-yl N-[1-acetyl-3-[[2-chloro-4-(2-chloro-4-methoxyphenoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]carbamate

pyrimidin-5-yl N-[1-acetyl-3-[[2-chloro-4-(2-chloro-4-methoxyphenoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]carbamate (PubChem CID 67534114) has the molecular formula C26H25Cl2N5O6 and a molecular weight of 574.42 g/mol. Its IUPAC name is pyrimidin-5-yl N-[1-acetyl-3-[[2-chloro-4-(2-chloro-4-methoxyphenoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namepyrimidin-5-yl N-[1-acetyl-3-[[2-chloro-4-(2-chloro-4-methoxyphenoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]carbamate
PubChem CID67534114
Molecular FormulaC26H25Cl2N5O6
Molecular Weight574.42 g/mol
Exact Mass573.12
IUPAC Namepyrimidin-5-yl N-[1-acetyl-3-[[2-chloro-4-(2-chloro-4-methoxyphenoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)Oc4cncnc4)CCN(C(C)=O)C3)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C26H25Cl2N5O6/c1-16(34)33-8-7-26(14-33,32-25(36)39-20-12-29-15-30-13-20)24(35)31-11-17-3-4-19(10-21(17)27)38-23-6-5-18(37-2)9-22(23)28/h3-6,9-10,12-13,15H,7-8,11,14H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyUNHQPLAQMKUXOX-UHFFFAOYSA-N
XLogP3.98
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.42
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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N-[2-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-2-oxoethyl]pyrimidine-5-carboxamide
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CID 115192660
pyrimidin-5-yl N-[1-[[5-[2-(difluoromethyl)-4-methoxyphenoxy]-2-pyridinyl]-methylcarbamoyl]cyclopropyl]carbamate
CID 68761774
pyrimidin-5-yl N-[1-[1-[4-(2-chlorophenoxy)-2-fluorophenyl]ethylcarbamoyl]cyclopropyl]carbamate
CID 91338734
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Frequently Asked Questions

What is the IUPAC name of pyrimidin-5-yl N-[1-acetyl-3-[[2-chloro-4-(2-chloro-4-methoxyphenoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of pyrimidin-5-yl N-[1-acetyl-3-[[2-chloro-4-(2-chloro-4-methoxyphenoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]carbamate (CID 67534114) is pyrimidin-5-yl N-[1-acetyl-3-[[2-chloro-4-(2-chloro-4-methoxyphenoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for pyrimidin-5-yl N-[1-acetyl-3-[[2-chloro-4-(2-chloro-4-methoxyphenoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for pyrimidin-5-yl N-[1-acetyl-3-[[2-chloro-4-(2-chloro-4-methoxyphenoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]carbamate is COc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)Oc4cncnc4)CCN(C(C)=O)C3)c(Cl)c2)c(Cl)c1.
What is the InChIKey of pyrimidin-5-yl N-[1-acetyl-3-[[2-chloro-4-(2-chloro-4-methoxyphenoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is UNHQPLAQMKUXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O6/c1-16(34)33-8-7-26(14-33,32-25(36)39-20-12-29-15-30-13-20)24(35)31-11-17-3-4-19(10-21(17)27)38-23-6-5-18(37-2)9-22(23)28/h3-6,9-10,12-13,15H,7-8,11,14H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of pyrimidin-5-yl N-[1-acetyl-3-[[2-chloro-4-(2-chloro-4-methoxyphenoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]carbamate?
pyrimidin-5-yl N-[1-acetyl-3-[[2-chloro-4-(2-chloro-4-methoxyphenoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 574.42 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-5-yl N-[1-acetyl-3-[[2-chloro-4-(2-chloro-4-methoxyphenoxy)phenyl]methylcarbamoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 67534114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).