[4-[ethyl(methyl)amino]-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone

C22H28N6O4 — CID 42870829

IUPAC[4-[ethyl(methyl)amino]-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCCN(C)c1nc(N2CCOCC2)nc2c1CN(C(=O)c1ccc(C)c([N+](=O)[O-])c1)CC2
InChIInChI=1S/C22H28N6O4/c1-4-25(3)20-17-14-27(21(29)16-6-5-15(2)19(13-16)28(30)31)8-7-18(17)23-22(24-20)26-9-11-32-12-10-26/h5-6,13H,4,7-12,14H2,1-3H3
InChIKeyOROBXOBRTMDFLQ-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.18
Rot. Bonds5

About [4-[ethyl(methyl)amino]-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone

[4-[ethyl(methyl)amino]-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone (PubChem CID 42870829) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is [4-[ethyl(methyl)amino]-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[ethyl(methyl)amino]-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone
PubChem CID42870829
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name[4-[ethyl(methyl)amino]-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCCN(C)c1nc(N2CCOCC2)nc2c1CN(C(=O)c1ccc(C)c([N+](=O)[O-])c1)CC2
InChIInChI=1S/C22H28N6O4/c1-4-25(3)20-17-14-27(21(29)16-6-5-15(2)19(13-16)28(30)31)8-7-18(17)23-22(24-20)26-9-11-32-12-10-26/h5-6,13H,4,7-12,14H2,1-3H3
InChIKeyOROBXOBRTMDFLQ-UHFFFAOYSA-N
XLogP2.18
TPSA104.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.18
H-Bond Donors ≤ 50
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

[4-[ethyl(methyl)amino]-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methoxyphenyl)methanone
CID 42855733
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone
CID 46072642
[4-[ethyl(methyl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46050709
(3,4-dichlorophenyl)-[4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 7412301
[4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone
CID 46073738
[4-(4-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-nitrophenyl)methanone
CID 46050332
(4-chloro-3-nitrophenyl)-[2-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42785761
(2,6-difluorophenyl)-[4-[ethyl(methyl)amino]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42870833
[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108726982
(3,4-dichlorophenyl)-[4-[ethyl(methyl)amino]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42788619
[4-(dimethylamino)-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methoxyphenyl)methanone
CID 42855403
(3,4-dimethoxyphenyl)-(2-morpholin-4-yl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 42855709

Frequently Asked Questions

What is the IUPAC name of [4-[ethyl(methyl)amino]-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone?
The IUPAC name of [4-[ethyl(methyl)amino]-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone (CID 42870829) is [4-[ethyl(methyl)amino]-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-[ethyl(methyl)amino]-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [4-[ethyl(methyl)amino]-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone is CCN(C)c1nc(N2CCOCC2)nc2c1CN(C(=O)c1ccc(C)c([N+](=O)[O-])c1)CC2.
What is the InChIKey of [4-[ethyl(methyl)amino]-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone?
The InChIKey is OROBXOBRTMDFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-4-25(3)20-17-14-27(21(29)16-6-5-15(2)19(13-16)28(30)31)8-7-18(17)23-22(24-20)26-9-11-32-12-10-26/h5-6,13H,4,7-12,14H2,1-3H3.
What are the key properties of [4-[ethyl(methyl)amino]-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone?
[4-[ethyl(methyl)amino]-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone has a molecular weight of 440.50 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl(methyl)amino]-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 42870829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).