N-(1-amino-3-oxopropyl)-3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzamide

C21H28N4O4 — CID 137079181

IUPACN-(1-amino-3-oxopropyl)-3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(N)CC=O)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIInChI=1S/C21H28N4O4/c1-4-11-29-17-8-7-13(20(27)24-18(22)9-10-26)12-15(17)19-23-16(6-3)14(5-2)21(28)25-19/h7-8,10,12,18H,4-6,9,11,22H2,1-3H3,(H,24,27)(H,23,25,28)
InChIKeyIZADTZPCOUNLGE-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.95
Rot. Bonds10

About N-(1-amino-3-oxopropyl)-3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzamide

N-(1-amino-3-oxopropyl)-3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzamide (PubChem CID 137079181) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-(1-amino-3-oxopropyl)-3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzamide.

Molecular Properties

Compound NameN-(1-amino-3-oxopropyl)-3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzamide
PubChem CID137079181
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC NameN-(1-amino-3-oxopropyl)-3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(N)CC=O)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIInChI=1S/C21H28N4O4/c1-4-11-29-17-8-7-13(20(27)24-18(22)9-10-26)12-15(17)19-23-16(6-3)14(5-2)21(28)25-19/h7-8,10,12,18H,4-6,9,11,22H2,1-3H3,(H,24,27)(H,23,25,28)
InChIKeyIZADTZPCOUNLGE-UHFFFAOYSA-N
XLogP1.95
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(carbamoylamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid
CID 135858101
5-(diaminomethylideneamino)-2-[[3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzoyl]amino]pentanoic acid
CID 136999327
3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxy-N-(2-thiophen-2-ylethyl)benzamide
CID 135858082
4,5-diethyl-2-[5-(1,3,4-oxadiazol-2-yl)-2-propoxyphenyl]-1H-pyrimidin-6-one
CID 135890158
3-[(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-methoxymethyl]-4-propoxybenzamide
CID 137103902
N-[(2S)-1-(4-aminophenyl)-4-oxobutan-2-yl]-3-chloro-4-propoxybenzamide
CID 89134981
4-[5-(5-acetyl-2-propoxyphenyl)-3-ethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]butanoic acid
CID 135744699
3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-2-ethyl-N-(2-morpholin-4-ylethyl)-4-propoxybenzamide
CID 172767805
2-[(3-amino-4-propoxybenzoyl)amino]butanoic acid
CID 110496617
2-[(3-amino-4-propoxybenzoyl)amino]-3-hydroxybutanoic acid
CID 110496619
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzamide
CID 136645424
3-[(3,4-dipropoxybenzoyl)amino]butanoic acid
CID 119220905

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-oxopropyl)-3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzamide?
The IUPAC name of N-(1-amino-3-oxopropyl)-3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzamide (CID 137079181) is N-(1-amino-3-oxopropyl)-3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzamide.
What is the SMILES notation for N-(1-amino-3-oxopropyl)-3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzamide?
The canonical SMILES for N-(1-amino-3-oxopropyl)-3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(N)CC=O)cc1-c1nc(CC)c(CC)c(=O)[nH]1.
What is the InChIKey of N-(1-amino-3-oxopropyl)-3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzamide?
The InChIKey is IZADTZPCOUNLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-4-11-29-17-8-7-13(20(27)24-18(22)9-10-26)12-15(17)19-23-16(6-3)14(5-2)21(28)25-19/h7-8,10,12,18H,4-6,9,11,22H2,1-3H3,(H,24,27)(H,23,25,28).
What are the key properties of N-(1-amino-3-oxopropyl)-3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzamide?
N-(1-amino-3-oxopropyl)-3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzamide has a molecular weight of 400.48 g/mol, XLogP of 1.95, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-oxopropyl)-3-(4,5-diethyl-6-oxo-1H-pyrimidin-2-yl)-4-propoxybenzamide is sourced from PubChem (CID 137079181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).