N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide

C32H36F2N6O2S — CID 70948456

IUPACN-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide
SMILESCCN(CC)CCN(Cc1cnc(-c2ccc(CF)cc2)nc1)C(=O)Cn1cc(C)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C32H36F2N6O2S/c1-4-38(5-2)14-15-39(20-26-17-35-30(36-18-26)27-10-6-24(16-33)7-11-27)29(41)21-40-19-23(3)31(42)37-32(40)43-22-25-8-12-28(34)13-9-25/h6-13,17-19H,4-5,14-16,20-22H2,1-3H3
InChIKeyFAOVZRCWQVUHIN-UHFFFAOYSA-N
MW606.74 g/mol
LogP5.28
Rot. Bonds14

About N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide

N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide (PubChem CID 70948456) has the molecular formula C32H36F2N6O2S and a molecular weight of 606.74 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide
PubChem CID70948456
Molecular FormulaC32H36F2N6O2S
Molecular Weight606.74 g/mol
Exact Mass606.26
IUPAC NameN-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide
SMILESCCN(CC)CCN(Cc1cnc(-c2ccc(CF)cc2)nc1)C(=O)Cn1cc(C)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C32H36F2N6O2S/c1-4-38(5-2)14-15-39(20-26-17-35-30(36-18-26)27-10-6-24(16-33)7-11-27)29(41)21-40-19-23(3)31(42)37-32(40)43-22-25-8-12-28(34)13-9-25/h6-13,17-19H,4-5,14-16,20-22H2,1-3H3
InChIKeyFAOVZRCWQVUHIN-UHFFFAOYSA-N
XLogP5.28
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.74
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide (CID 70948456) is N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide is CCN(CC)CCN(Cc1cnc(-c2ccc(CF)cc2)nc1)C(=O)Cn1cc(C)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide?
The InChIKey is FAOVZRCWQVUHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O2S/c1-4-38(5-2)14-15-39(20-26-17-35-30(36-18-26)27-10-6-24(16-33)7-11-27)29(41)21-40-19-23(3)31(42)37-32(40)43-22-25-8-12-28(34)13-9-25/h6-13,17-19H,4-5,14-16,20-22H2,1-3H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide?
N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide has a molecular weight of 606.74 g/mol, XLogP of 5.28, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-[[2-[4-(fluoromethyl)phenyl]pyrimidin-5-yl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methyl-4-oxopyrimidin-1-yl]acetamide is sourced from PubChem (CID 70948456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).