N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(4-bromophenyl)carbamoylamino]-N-ethylpropanamide

C20H27BrN6O4 — CID 55770412

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(4-bromophenyl)carbamoylamino]-N-ethylpropanamide
SMILESCCCCn1c(N)c(N(CC)C(=O)CCNC(=O)Nc2ccc(Br)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H27BrN6O4/c1-3-5-12-27-17(22)16(18(29)25-20(27)31)26(4-2)15(28)10-11-23-19(30)24-14-8-6-13(21)7-9-14/h6-9H,3-5,10-12,22H2,1-2H3,(H2,23,24,30)(H,25,29,31)
InChIKeyUWSZZKUHLCNAIC-UHFFFAOYSA-N
MW495.38 g/mol
LogP2.25
Rot. Bonds9

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(4-bromophenyl)carbamoylamino]-N-ethylpropanamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(4-bromophenyl)carbamoylamino]-N-ethylpropanamide (PubChem CID 55770412) has the molecular formula C20H27BrN6O4 and a molecular weight of 495.38 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(4-bromophenyl)carbamoylamino]-N-ethylpropanamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(4-bromophenyl)carbamoylamino]-N-ethylpropanamide
PubChem CID55770412
Molecular FormulaC20H27BrN6O4
Molecular Weight495.38 g/mol
Exact Mass494.13
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(4-bromophenyl)carbamoylamino]-N-ethylpropanamide
SMILESCCCCn1c(N)c(N(CC)C(=O)CCNC(=O)Nc2ccc(Br)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H27BrN6O4/c1-3-5-12-27-17(22)16(18(29)25-20(27)31)26(4-2)15(28)10-11-23-19(30)24-14-8-6-13(21)7-9-14/h6-9H,3-5,10-12,22H2,1-2H3,(H2,23,24,30)(H,25,29,31)
InChIKeyUWSZZKUHLCNAIC-UHFFFAOYSA-N
XLogP2.25
TPSA142.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(4-bromophenyl)carbamoylamino]-N-ethylpropanamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(4-bromophenyl)carbamoylamino]-N-ethylpropanamide (CID 55770412) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(4-bromophenyl)carbamoylamino]-N-ethylpropanamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(4-bromophenyl)carbamoylamino]-N-ethylpropanamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(4-bromophenyl)carbamoylamino]-N-ethylpropanamide is CCCCn1c(N)c(N(CC)C(=O)CCNC(=O)Nc2ccc(Br)cc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(4-bromophenyl)carbamoylamino]-N-ethylpropanamide?
The InChIKey is UWSZZKUHLCNAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN6O4/c1-3-5-12-27-17(22)16(18(29)25-20(27)31)26(4-2)15(28)10-11-23-19(30)24-14-8-6-13(21)7-9-14/h6-9H,3-5,10-12,22H2,1-2H3,(H2,23,24,30)(H,25,29,31).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(4-bromophenyl)carbamoylamino]-N-ethylpropanamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(4-bromophenyl)carbamoylamino]-N-ethylpropanamide has a molecular weight of 495.38 g/mol, XLogP of 2.25, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(4-bromophenyl)carbamoylamino]-N-ethylpropanamide is sourced from PubChem (CID 55770412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).