N-[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-4-(2,4-dioxopyrimidin-1-yl)butanamide

C22H21Cl2N3O4 — CID 44622465

IUPACN-[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-4-(2,4-dioxopyrimidin-1-yl)butanamide
SMILESO=C(CCCn1ccc(=O)[nH]c1=O)NCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl2N3O4/c23-17-7-3-15(4-8-17)22(31,16-5-9-18(24)10-6-16)14-25-19(28)2-1-12-27-13-11-20(29)26-21(27)30/h3-11,13,31H,1-2,12,14H2,(H,25,28)(H,26,29,30)
InChIKeyJTQREIYRJBRENE-UHFFFAOYSA-N
MW462.33 g/mol
LogP2.68
Rot. Bonds8

About N-[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-4-(2,4-dioxopyrimidin-1-yl)butanamide

N-[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-4-(2,4-dioxopyrimidin-1-yl)butanamide (PubChem CID 44622465) has the molecular formula C22H21Cl2N3O4 and a molecular weight of 462.33 g/mol. Its IUPAC name is N-[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-4-(2,4-dioxopyrimidin-1-yl)butanamide.

Molecular Properties

Compound NameN-[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-4-(2,4-dioxopyrimidin-1-yl)butanamide
PubChem CID44622465
Molecular FormulaC22H21Cl2N3O4
Molecular Weight462.33 g/mol
Exact Mass461.09
IUPAC NameN-[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-4-(2,4-dioxopyrimidin-1-yl)butanamide
SMILESO=C(CCCn1ccc(=O)[nH]c1=O)NCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl2N3O4/c23-17-7-3-15(4-8-17)22(31,16-5-9-18(24)10-6-16)14-25-19(28)2-1-12-27-13-11-20(29)26-21(27)30/h3-11,13,31H,1-2,12,14H2,(H,25,28)(H,26,29,30)
InChIKeyJTQREIYRJBRENE-UHFFFAOYSA-N
XLogP2.68
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-4-(2,4-dioxopyrimidin-1-yl)butanamide?
The IUPAC name of N-[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-4-(2,4-dioxopyrimidin-1-yl)butanamide (CID 44622465) is N-[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-4-(2,4-dioxopyrimidin-1-yl)butanamide.
What is the SMILES notation for N-[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-4-(2,4-dioxopyrimidin-1-yl)butanamide?
The canonical SMILES for N-[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-4-(2,4-dioxopyrimidin-1-yl)butanamide is O=C(CCCn1ccc(=O)[nH]c1=O)NCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-4-(2,4-dioxopyrimidin-1-yl)butanamide?
The InChIKey is JTQREIYRJBRENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4/c23-17-7-3-15(4-8-17)22(31,16-5-9-18(24)10-6-16)14-25-19(28)2-1-12-27-13-11-20(29)26-21(27)30/h3-11,13,31H,1-2,12,14H2,(H,25,28)(H,26,29,30).
What are the key properties of N-[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-4-(2,4-dioxopyrimidin-1-yl)butanamide?
N-[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-4-(2,4-dioxopyrimidin-1-yl)butanamide has a molecular weight of 462.33 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]-4-(2,4-dioxopyrimidin-1-yl)butanamide is sourced from PubChem (CID 44622465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).