3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide

C21H30FN5O3 — CID 55852061

IUPAC3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide
SMILESCCCCn1c(N)c(N(CCC(=O)Nc2ccc(F)cc2)CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H30FN5O3/c1-4-5-11-27-19(23)18(20(29)25-21(27)30)26(13-14(2)3)12-10-17(28)24-16-8-6-15(22)7-9-16/h6-9,14H,4-5,10-13,23H2,1-3H3,(H,24,28)(H,25,29,30)
InChIKeyRGBBVVKVEFJSHQ-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.55
Rot. Bonds10

About 3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide

3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide (PubChem CID 55852061) has the molecular formula C21H30FN5O3 and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide
PubChem CID55852061
Molecular FormulaC21H30FN5O3
Molecular Weight419.50 g/mol
Exact Mass419.23
IUPAC Name3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide
SMILESCCCCn1c(N)c(N(CCC(=O)Nc2ccc(F)cc2)CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H30FN5O3/c1-4-5-11-27-19(23)18(20(29)25-21(27)30)26(13-14(2)3)12-10-17(28)24-16-8-6-15(22)7-9-16/h6-9,14H,4-5,10-13,23H2,1-3H3,(H,24,28)(H,25,29,30)
InChIKeyRGBBVVKVEFJSHQ-UHFFFAOYSA-N
XLogP2.55
TPSA113.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(3,4-difluorophenyl)acetamide
CID 34657636
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 55590840
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(3,5-difluorophenyl)acetamide
CID 18136988
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(3-fluorophenyl)acetamide
CID 18136953
2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(3,4-difluorophenyl)acetamide
CID 46582615
3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-chlorophenyl)propanamide
CID 34196228
2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-(4-methylphenyl)acetamide
CID 46594509
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 26185400
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,5-difluoro-N-(2-methylpropyl)benzamide
CID 55376996
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 55339356
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 55590987
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-N-(2-methyl-1-phenylpropyl)acetamide
CID 55504507

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide?
The IUPAC name of 3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide (CID 55852061) is 3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide is CCCCn1c(N)c(N(CCC(=O)Nc2ccc(F)cc2)CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide?
The InChIKey is RGBBVVKVEFJSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5O3/c1-4-5-11-27-19(23)18(20(29)25-21(27)30)26(13-14(2)3)12-10-17(28)24-16-8-6-15(22)7-9-16/h6-9,14H,4-5,10-13,23H2,1-3H3,(H,24,28)(H,25,29,30).
What are the key properties of 3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide?
3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide has a molecular weight of 419.50 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 55852061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).