4-[2-methyl-6-(4-nitrophenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine

C18H21N5O5S — CID 42786779

IUPAC4-[2-methyl-6-(4-nitrophenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
SMILESCc1nc2c(c(N3CCOCC3)n1)CN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C18H21N5O5S/c1-13-19-17-6-7-22(12-16(17)18(20-13)21-8-10-28-11-9-21)29(26,27)15-4-2-14(3-5-15)23(24)25/h2-5H,6-12H2,1H3
InChIKeyLDSFJAOOXBKGOF-UHFFFAOYSA-N
MW419.46 g/mol
LogP1.28
Rot. Bonds4

About 4-[2-methyl-6-(4-nitrophenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine

4-[2-methyl-6-(4-nitrophenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine (PubChem CID 42786779) has the molecular formula C18H21N5O5S and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-[2-methyl-6-(4-nitrophenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-methyl-6-(4-nitrophenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
PubChem CID42786779
Molecular FormulaC18H21N5O5S
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Name4-[2-methyl-6-(4-nitrophenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
SMILESCc1nc2c(c(N3CCOCC3)n1)CN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C18H21N5O5S/c1-13-19-17-6-7-22(12-16(17)18(20-13)21-8-10-28-11-9-21)29(26,27)15-4-2-14(3-5-15)23(24)25/h2-5H,6-12H2,1H3
InChIKeyLDSFJAOOXBKGOF-UHFFFAOYSA-N
XLogP1.28
TPSA118.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.28
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

N-[4-[(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]phenyl]acetamide
CID 42786778
3-[(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]benzonitrile
CID 5260719
6-(4-bromophenyl)sulfonyl-2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 4620600
4-[2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]morpholine
CID 46268045
4-[6-(4-fluorophenyl)sulfonyl-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
CID 42787909
4-[2-methyl-6-[(E)-2-phenylethenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
CID 42786772
4-[6-(2,4-dinitrophenyl)sulfonyl-2-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
CID 3669000
4-[6-(4-fluorophenyl)sulfonyl-2-[(3-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
CID 46126462
[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 133461092
4-[2-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
CID 42785919
N-[4-[[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]phenyl]acetamide
CID 5067947
6-(4-methylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 42870892

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-6-(4-nitrophenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-methyl-6-(4-nitrophenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine (CID 42786779) is 4-[2-methyl-6-(4-nitrophenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-methyl-6-(4-nitrophenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-methyl-6-(4-nitrophenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine is Cc1nc2c(c(N3CCOCC3)n1)CN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC2.
What is the InChIKey of 4-[2-methyl-6-(4-nitrophenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine?
The InChIKey is LDSFJAOOXBKGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5S/c1-13-19-17-6-7-22(12-16(17)18(20-13)21-8-10-28-11-9-21)29(26,27)15-4-2-14(3-5-15)23(24)25/h2-5H,6-12H2,1H3.
What are the key properties of 4-[2-methyl-6-(4-nitrophenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine?
4-[2-methyl-6-(4-nitrophenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine has a molecular weight of 419.46 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-6-(4-nitrophenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 42786779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).