N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)cyclohexanecarboxamide

C22H30N4O4 — CID 4791347

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)cyclohexanecarboxamide
SMILESCOCCCN(C(=O)C1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N4O4/c1-30-14-8-13-25(21(28)17-11-6-3-7-12-17)18-19(23)26(22(29)24-20(18)27)15-16-9-4-2-5-10-16/h2,4-5,9-10,17H,3,6-8,11-15,23H2,1H3,(H,24,27,29)
InChIKeyUTTXKISWQHICSH-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.12
Rot. Bonds8

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)cyclohexanecarboxamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)cyclohexanecarboxamide (PubChem CID 4791347) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)cyclohexanecarboxamide
PubChem CID4791347
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)cyclohexanecarboxamide
SMILESCOCCCN(C(=O)C1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N4O4/c1-30-14-8-13-25(21(28)17-11-6-3-7-12-17)18-19(23)26(22(29)24-20(18)27)15-16-9-4-2-5-10-16/h2,4-5,9-10,17H,3,6-8,11-15,23H2,1H3,(H,24,27,29)
InChIKeyUTTXKISWQHICSH-UHFFFAOYSA-N
XLogP2.12
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-Amino-1-benzyl-5-(ethylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2392273
6-Amino-5-benzylamino-1-butyl-1H-pyrimidine-2,4-dione
CID 2341173
6-Amino-1-benzyl-5-methylaminouracil
CID 726225
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(azepan-1-yl)-N-ethylacetamide
CID 2096792
6-Amino-1-benzyl-5-(benzylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2344558
6-Amino-1-benzyl-5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2363702
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-methylbenzamide
CID 4791036
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-fluorobenzamide
CID 4791039
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-hydroxyethyl)cyclopentanecarboxamide
CID 4791103
6-Amino-1-benzyl-5-(dodecylamino)pyrimidine-2,4-dione
CID 11741734
N-(4-amino-1,3-dibenzyl-2,6-dioxopyrimidin-5-yl)formamide
CID 1045371
6-Amino-5-benzylamino-1-(2-methoxy-ethyl)-1H-pyrimidine-2,4-dione
CID 2429003

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)cyclohexanecarboxamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)cyclohexanecarboxamide (CID 4791347) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)cyclohexanecarboxamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)cyclohexanecarboxamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)cyclohexanecarboxamide is COCCCN(C(=O)C1CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)cyclohexanecarboxamide?
The InChIKey is UTTXKISWQHICSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-30-14-8-13-25(21(28)17-11-6-3-7-12-17)18-19(23)26(22(29)24-20(18)27)15-16-9-4-2-5-10-16/h2,4-5,9-10,17H,3,6-8,11-15,23H2,1H3,(H,24,27,29).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)cyclohexanecarboxamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)cyclohexanecarboxamide has a molecular weight of 414.51 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)cyclohexanecarboxamide is sourced from PubChem (CID 4791347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).