N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C19H16ClF2N7O2 — CID 4136118

IUPACN-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESFc1cnc(Cl)nc1Oc1ccc(C=NNc2ncc(F)c(N3CCOCC3)n2)cc1
InChIInChI=1S/C19H16ClF2N7O2/c20-18-23-11-15(22)17(27-18)31-13-3-1-12(2-4-13)9-25-28-19-24-10-14(21)16(26-19)29-5-7-30-8-6-29/h1-4,9-11H,5-8H2,(H,24,26,28)
InChIKeyJNJKWCNGXFMBQO-UHFFFAOYSA-N
MW447.83 g/mol
LogP3.27
Rot. Bonds6

About N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 4136118) has the molecular formula C19H16ClF2N7O2 and a molecular weight of 447.83 g/mol. Its IUPAC name is N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID4136118
Molecular FormulaC19H16ClF2N7O2
Molecular Weight447.83 g/mol
Exact Mass447.10
IUPAC NameN-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESFc1cnc(Cl)nc1Oc1ccc(C=NNc2ncc(F)c(N3CCOCC3)n2)cc1
InChIInChI=1S/C19H16ClF2N7O2/c20-18-23-11-15(22)17(27-18)31-13-3-1-12(2-4-13)9-25-28-19-24-10-14(21)16(26-19)29-5-7-30-8-6-29/h1-4,9-11H,5-8H2,(H,24,26,28)
InChIKeyJNJKWCNGXFMBQO-UHFFFAOYSA-N
XLogP3.27
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.83
LogP ≤ 53.27
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

2-[4-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetamide
CID 126221378
5-fluoro-N-[(Z)-(3-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 129106591
2,6-dibromo-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 3456586
5-fluoro-4-morpholin-4-yl-N-[(Z)-(4-morpholin-4-yl-3-nitrosophenyl)methylideneamino]pyrimidin-2-amine
CID 118070379
2,4-dichloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 135846631
5-fluoro-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 17354247
N-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 4217862
N-[(2,7-diethoxynaphthalen-1-yl)methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 5005049
4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 5188555
4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 135627830
2-chloro-5-[5-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]furan-2-yl]benzamide
CID 89362016
1-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]naphthalen-2-ol
CID 135684617

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 4136118) is N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Fc1cnc(Cl)nc1Oc1ccc(C=NNc2ncc(F)c(N3CCOCC3)n2)cc1.
What is the InChIKey of N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is JNJKWCNGXFMBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N7O2/c20-18-23-11-15(22)17(27-18)31-13-3-1-12(2-4-13)9-25-28-19-24-10-14(21)16(26-19)29-5-7-30-8-6-29/h1-4,9-11H,5-8H2,(H,24,26,28).
What are the key properties of N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 447.83 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 4136118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).