2-amino-N,N-diethyl-4-methyl-6-[1-(4-nitrophenoxy)ethyl]pyrimidine-5-carboxamide

C18H23N5O4 — CID 54853639

IUPAC2-amino-N,N-diethyl-4-methyl-6-[1-(4-nitrophenoxy)ethyl]pyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)c1c(C)nc(N)nc1C(C)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23N5O4/c1-5-22(6-2)17(24)15-11(3)20-18(19)21-16(15)12(4)27-14-9-7-13(8-10-14)23(25)26/h7-10,12H,5-6H2,1-4H3,(H2,19,20,21)
InChIKeyISQPAUBUZWNPEV-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.90
Rot. Bonds7

About 2-amino-N,N-diethyl-4-methyl-6-[1-(4-nitrophenoxy)ethyl]pyrimidine-5-carboxamide

2-amino-N,N-diethyl-4-methyl-6-[1-(4-nitrophenoxy)ethyl]pyrimidine-5-carboxamide (PubChem CID 54853639) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-amino-N,N-diethyl-4-methyl-6-[1-(4-nitrophenoxy)ethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N,N-diethyl-4-methyl-6-[1-(4-nitrophenoxy)ethyl]pyrimidine-5-carboxamide
PubChem CID54853639
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name2-amino-N,N-diethyl-4-methyl-6-[1-(4-nitrophenoxy)ethyl]pyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)c1c(C)nc(N)nc1C(C)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23N5O4/c1-5-22(6-2)17(24)15-11(3)20-18(19)21-16(15)12(4)27-14-9-7-13(8-10-14)23(25)26/h7-10,12H,5-6H2,1-4H3,(H2,19,20,21)
InChIKeyISQPAUBUZWNPEV-UHFFFAOYSA-N
XLogP2.90
TPSA124.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N,N-diethyl-4-methyl-6-[(4-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxamide
CID 54853778
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
N,N-dimethyl-2-(4-nitrophenoxy)propanamide
CID 43887389
N-ethyl-2-(4-nitrophenoxy)propanamide
CID 4951333
2-amino-4-(3-butoxyphenyl)-N,N-diethyl-6-methylpyrimidine-5-carboxamide
CID 54853822
2-amino-4-[(4-tert-butylphenoxy)methyl]-N,N-diethyl-6-methylpyrimidine-5-carboxamide
CID 54854084
2-amino-4-methyl-6-(4-nitrophenyl)pyrimidine-5-carboxylic acid
CID 54851306
ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate
CID 7219295
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
(2R)-2-(4-nitrophenoxy)butanoic acid
CID 7019234
(2S)-2-(4-nitrophenoxy)butanoate
CID 7858570

Frequently Asked Questions

What is the IUPAC name of 2-amino-N,N-diethyl-4-methyl-6-[1-(4-nitrophenoxy)ethyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N,N-diethyl-4-methyl-6-[1-(4-nitrophenoxy)ethyl]pyrimidine-5-carboxamide (CID 54853639) is 2-amino-N,N-diethyl-4-methyl-6-[1-(4-nitrophenoxy)ethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N,N-diethyl-4-methyl-6-[1-(4-nitrophenoxy)ethyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N,N-diethyl-4-methyl-6-[1-(4-nitrophenoxy)ethyl]pyrimidine-5-carboxamide is CCN(CC)C(=O)c1c(C)nc(N)nc1C(C)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-amino-N,N-diethyl-4-methyl-6-[1-(4-nitrophenoxy)ethyl]pyrimidine-5-carboxamide?
The InChIKey is ISQPAUBUZWNPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-5-22(6-2)17(24)15-11(3)20-18(19)21-16(15)12(4)27-14-9-7-13(8-10-14)23(25)26/h7-10,12H,5-6H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-amino-N,N-diethyl-4-methyl-6-[1-(4-nitrophenoxy)ethyl]pyrimidine-5-carboxamide?
2-amino-N,N-diethyl-4-methyl-6-[1-(4-nitrophenoxy)ethyl]pyrimidine-5-carboxamide has a molecular weight of 373.41 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N,N-diethyl-4-methyl-6-[1-(4-nitrophenoxy)ethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 54853639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).