methyl 3-[3-(diethylamino)propyl]-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate

C22H29N5O4 — CID 70493892

IUPACmethyl 3-[3-(diethylamino)propyl]-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate
SMILESCCN(CC)CCCc1cnc2n1C(c1cccc([N+](=O)[O-])c1)C(C(=O)OC)=C(C)N2
InChIInChI=1S/C22H29N5O4/c1-5-25(6-2)12-8-11-18-14-23-22-24-15(3)19(21(28)31-4)20(26(18)22)16-9-7-10-17(13-16)27(29)30/h7,9-10,13-14,20H,5-6,8,11-12H2,1-4H3,(H,23,24)
InChIKeyPYRIEVUJOBBWOE-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.53
Rot. Bonds9

About methyl 3-[3-(diethylamino)propyl]-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate

methyl 3-[3-(diethylamino)propyl]-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 70493892) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is methyl 3-[3-(diethylamino)propyl]-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(diethylamino)propyl]-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate
PubChem CID70493892
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Namemethyl 3-[3-(diethylamino)propyl]-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate
SMILESCCN(CC)CCCc1cnc2n1C(c1cccc([N+](=O)[O-])c1)C(C(=O)OC)=C(C)N2
InChIInChI=1S/C22H29N5O4/c1-5-25(6-2)12-8-11-18-14-23-22-24-15(3)19(21(28)31-4)20(26(18)22)16-9-7-10-17(13-16)27(29)30/h7,9-10,13-14,20H,5-6,8,11-12H2,1-4H3,(H,23,24)
InChIKeyPYRIEVUJOBBWOE-UHFFFAOYSA-N
XLogP3.53
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl 3-(hydroxymethyl)-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate
CID 70495353
ethyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790846
2-methoxyethyl (7S)-2,5-dimethyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135554692
ethyl (7R)-2-ethylsulfanyl-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136806758
5-O-[3-[butyl(2-phenoxyethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70437226
methyl 4-[[1-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3296035
5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 134852691
5-O-(butoxymethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70301821
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
butyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3091111
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(sulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19823388
propan-2-yl (7S)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 733032

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(diethylamino)propyl]-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 3-[3-(diethylamino)propyl]-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate (CID 70493892) is methyl 3-[3-(diethylamino)propyl]-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 3-[3-(diethylamino)propyl]-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 3-[3-(diethylamino)propyl]-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate is CCN(CC)CCCc1cnc2n1C(c1cccc([N+](=O)[O-])c1)C(C(=O)OC)=C(C)N2.
What is the InChIKey of methyl 3-[3-(diethylamino)propyl]-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is PYRIEVUJOBBWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-5-25(6-2)12-8-11-18-14-23-22-24-15(3)19(21(28)31-4)20(26(18)22)16-9-7-10-17(13-16)27(29)30/h7,9-10,13-14,20H,5-6,8,11-12H2,1-4H3,(H,23,24).
What are the key properties of methyl 3-[3-(diethylamino)propyl]-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate?
methyl 3-[3-(diethylamino)propyl]-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 427.51 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(diethylamino)propyl]-7-methyl-5-(3-nitrophenyl)-5,8-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 70493892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).