N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine

C27H30ClIN6O4 — CID 4292217

IUPACN-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
SMILESCOc1cc(C=NNc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc(I)c1OCc1ccccc1Cl
InChIInChI=1S/C27H30ClIN6O4/c1-36-23-15-19(14-22(29)26(23)39-18-20-4-2-3-5-21(20)28)17-30-33-24-16-25(34-6-10-37-11-7-34)32-27(31-24)35-8-12-38-13-9-35/h2-5,14-17H,6-13,18H2,1H3,(H,31,32,33)
InChIKeyWQVGYPQBSXRQNM-UHFFFAOYSA-N
MW664.93 g/mol
LogP4.44
Rot. Bonds9

About N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine

N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine (PubChem CID 4292217) has the molecular formula C27H30ClIN6O4 and a molecular weight of 664.93 g/mol. Its IUPAC name is N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
PubChem CID4292217
Molecular FormulaC27H30ClIN6O4
Molecular Weight664.93 g/mol
Exact Mass664.11
IUPAC NameN-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
SMILESCOc1cc(C=NNc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc(I)c1OCc1ccccc1Cl
InChIInChI=1S/C27H30ClIN6O4/c1-36-23-15-19(14-22(29)26(23)39-18-20-4-2-3-5-21(20)28)17-30-33-24-16-25(34-6-10-37-11-7-34)32-27(31-24)35-8-12-38-13-9-35/h2-5,14-17H,6-13,18H2,1H3,(H,31,32,33)
InChIKeyWQVGYPQBSXRQNM-UHFFFAOYSA-N
XLogP4.44
TPSA93.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.93
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 3459854
N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]hydroxylamine
CID 1311678
N-[(E)-benzylideneamino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-amine
CID 172962795
4-[(E)-[(2,6-dimorpholin-4-ylpyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 135501770
N-[(Z)-(4-methylphenyl)methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 6252798
N-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 3504082
N-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
CID 3365497
4-[(E)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135641493
4-[(Z)-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 136690058
N-[[4-(diethylamino)phenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine
CID 2850296
N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 50870526
N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 124559177

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
The IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine (CID 4292217) is N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine is COc1cc(C=NNc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc(I)c1OCc1ccccc1Cl.
What is the InChIKey of N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
The InChIKey is WQVGYPQBSXRQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClIN6O4/c1-36-23-15-19(14-22(29)26(23)39-18-20-4-2-3-5-21(20)28)17-30-33-24-16-25(34-6-10-37-11-7-34)32-27(31-24)35-8-12-38-13-9-35/h2-5,14-17H,6-13,18H2,1H3,(H,31,32,33).
What are the key properties of N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine?
N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine has a molecular weight of 664.93 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2,6-dimorpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 4292217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).