4-N-[4-[3-(ethylideneamino)-4-methylphenoxy]-3-methylphenyl]-6-N-methoxy-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine

C24H25N7O2 — CID 162428884

IUPAC4-N-[4-[3-(ethylideneamino)-4-methylphenoxy]-3-methylphenyl]-6-N-methoxy-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESC/C=N/c1cc(Oc2ccc(Nc3ncnc4cnc(N(C)OC)nc34)cc2C)ccc1C
InChIInChI=1S/C24H25N7O2/c1-6-25-19-12-18(9-7-15(19)2)33-21-10-8-17(11-16(21)3)29-23-22-20(27-14-28-23)13-26-24(30-22)31(4)32-5/h6-14H,1-5H3,(H,27,28,29)/b25-6+
InChIKeyRYGUUSSFVNEUAO-KXEZBXAJSA-N
MW443.51 g/mol
LogP5.29
Rot. Bonds7

About 4-N-[4-[3-(ethylideneamino)-4-methylphenoxy]-3-methylphenyl]-6-N-methoxy-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-[4-[3-(ethylideneamino)-4-methylphenoxy]-3-methylphenyl]-6-N-methoxy-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 162428884) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-N-[4-[3-(ethylideneamino)-4-methylphenoxy]-3-methylphenyl]-6-N-methoxy-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-[3-(ethylideneamino)-4-methylphenoxy]-3-methylphenyl]-6-N-methoxy-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID162428884
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name4-N-[4-[3-(ethylideneamino)-4-methylphenoxy]-3-methylphenyl]-6-N-methoxy-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESC/C=N/c1cc(Oc2ccc(Nc3ncnc4cnc(N(C)OC)nc34)cc2C)ccc1C
InChIInChI=1S/C24H25N7O2/c1-6-25-19-12-18(9-7-15(19)2)33-21-10-8-17(11-16(21)3)29-23-22-20(27-14-28-23)13-26-24(30-22)31(4)32-5/h6-14H,1-5H3,(H,27,28,29)/b25-6+
InChIKeyRYGUUSSFVNEUAO-KXEZBXAJSA-N
XLogP5.29
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-N-methoxy-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 167318715
cyclopentane;ethane;6-N-methyl-4-N-[3-methyl-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 162429043
6-N-(ethoxymethyl)-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 166927924
6-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-chloro-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidin-4-amine;ethane
CID 162429097
N-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyphenyl]-6-methylsulfinylpyrimido[5,4-d]pyrimidin-4-amine
CID 158530798
N-[3-methyl-4-(2-methylpyrimidin-5-yl)oxyphenyl]quinazolin-4-amine
CID 141045085
4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propan-2-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 162429052
1-[[4-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol
CID 166927966
6-iodo-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine;hydrochloride
CID 66623307
4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 166927747
N-[4-(1-ethylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine
CID 167318784
6-chloro-5-methyl-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 59453247

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[3-(ethylideneamino)-4-methylphenoxy]-3-methylphenyl]-6-N-methoxy-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-[3-(ethylideneamino)-4-methylphenoxy]-3-methylphenyl]-6-N-methoxy-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine (CID 162428884) is 4-N-[4-[3-(ethylideneamino)-4-methylphenoxy]-3-methylphenyl]-6-N-methoxy-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-[3-(ethylideneamino)-4-methylphenoxy]-3-methylphenyl]-6-N-methoxy-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-[3-(ethylideneamino)-4-methylphenoxy]-3-methylphenyl]-6-N-methoxy-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine is C/C=N/c1cc(Oc2ccc(Nc3ncnc4cnc(N(C)OC)nc34)cc2C)ccc1C.
What is the InChIKey of 4-N-[4-[3-(ethylideneamino)-4-methylphenoxy]-3-methylphenyl]-6-N-methoxy-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is RYGUUSSFVNEUAO-KXEZBXAJSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-6-25-19-12-18(9-7-15(19)2)33-21-10-8-17(11-16(21)3)29-23-22-20(27-14-28-23)13-26-24(30-22)31(4)32-5/h6-14H,1-5H3,(H,27,28,29)/b25-6+.
What are the key properties of 4-N-[4-[3-(ethylideneamino)-4-methylphenoxy]-3-methylphenyl]-6-N-methoxy-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-[4-[3-(ethylideneamino)-4-methylphenoxy]-3-methylphenyl]-6-N-methoxy-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 443.51 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[3-(ethylideneamino)-4-methylphenoxy]-3-methylphenyl]-6-N-methoxy-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 162428884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).