6-N-(2-morpholin-4-ylethyl)-4-N-(3-nitrophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine

C18H20N8O3 — CID 19709275

IUPAC6-N-(2-morpholin-4-ylethyl)-4-N-(3-nitrophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1cccc(Nc2ncnc3cnc(NCCN4CCOCC4)nc23)c1
InChIInChI=1S/C18H20N8O3/c27-26(28)14-3-1-2-13(10-14)23-17-16-15(21-12-22-17)11-20-18(24-16)19-4-5-25-6-8-29-9-7-25/h1-3,10-12H,4-9H2,(H,19,20,24)(H,21,22,23)
InChIKeyNSHFVUDIWPDDAX-UHFFFAOYSA-N
MW396.41 g/mol
LogP1.82
Rot. Bonds7

About 6-N-(2-morpholin-4-ylethyl)-4-N-(3-nitrophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine

6-N-(2-morpholin-4-ylethyl)-4-N-(3-nitrophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 19709275) has the molecular formula C18H20N8O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 6-N-(2-morpholin-4-ylethyl)-4-N-(3-nitrophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-morpholin-4-ylethyl)-4-N-(3-nitrophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID19709275
Molecular FormulaC18H20N8O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Name6-N-(2-morpholin-4-ylethyl)-4-N-(3-nitrophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1cccc(Nc2ncnc3cnc(NCCN4CCOCC4)nc23)c1
InChIInChI=1S/C18H20N8O3/c27-26(28)14-3-1-2-13(10-14)23-17-16-15(21-12-22-17)11-20-18(24-16)19-4-5-25-6-8-29-9-7-25/h1-3,10-12H,4-9H2,(H,19,20,24)(H,21,22,23)
InChIKeyNSHFVUDIWPDDAX-UHFFFAOYSA-N
XLogP1.82
TPSA131.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 19709437
4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22526205
N-(2-morpholin-4-ylethyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526884
4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22533352
6-N-(3-chlorophenyl)-2-N-(2-morpholin-4-ylethyl)-3-nitropyridine-2,6-diamine
CID 110172152
3-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 54967768
4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4,6-triamine
CID 3799137
4-[methyl-[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol
CID 19709287
N-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538128
4-[3-[3-[[6-(2-morpholin-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]propyl]benzenesulfonic acid
CID 135333825
6-nitro-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine
CID 64588867
N-(3-nitrophenyl)quinazolin-4-amine;hydrochloride
CID 2789328

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-morpholin-4-ylethyl)-4-N-(3-nitrophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-morpholin-4-ylethyl)-4-N-(3-nitrophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 19709275) is 6-N-(2-morpholin-4-ylethyl)-4-N-(3-nitrophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-morpholin-4-ylethyl)-4-N-(3-nitrophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-morpholin-4-ylethyl)-4-N-(3-nitrophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine is O=[N+]([O-])c1cccc(Nc2ncnc3cnc(NCCN4CCOCC4)nc23)c1.
What is the InChIKey of 6-N-(2-morpholin-4-ylethyl)-4-N-(3-nitrophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is NSHFVUDIWPDDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O3/c27-26(28)14-3-1-2-13(10-14)23-17-16-15(21-12-22-17)11-20-18(24-16)19-4-5-25-6-8-29-9-7-25/h1-3,10-12H,4-9H2,(H,19,20,24)(H,21,22,23).
What are the key properties of 6-N-(2-morpholin-4-ylethyl)-4-N-(3-nitrophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
6-N-(2-morpholin-4-ylethyl)-4-N-(3-nitrophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 396.41 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-morpholin-4-ylethyl)-4-N-(3-nitrophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 19709275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).