2-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine

C24H17Cl2F2N7 — CID 139976959

IUPAC2-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
SMILESFc1cccc(Cl)c1C=NNc1cc(Nc2ccccc2)nc(NN=Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C24H17Cl2F2N7/c25-18-8-4-10-20(27)16(18)13-29-34-23-12-22(31-15-6-2-1-3-7-15)32-24(33-23)35-30-14-17-19(26)9-5-11-21(17)28/h1-14H,(H3,31,32,33,34,35)
InChIKeyMTXQOEAMLMQQLY-UHFFFAOYSA-N
MW512.35 g/mol
LogP6.70
Rot. Bonds8

About 2-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine

2-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine (PubChem CID 139976959) has the molecular formula C24H17Cl2F2N7 and a molecular weight of 512.35 g/mol. Its IUPAC name is 2-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
PubChem CID139976959
Molecular FormulaC24H17Cl2F2N7
Molecular Weight512.35 g/mol
Exact Mass511.09
IUPAC Name2-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
SMILESFc1cccc(Cl)c1C=NNc1cc(Nc2ccccc2)nc(NN=Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C24H17Cl2F2N7/c25-18-8-4-10-20(27)16(18)13-29-34-23-12-22(31-15-6-2-1-3-7-15)32-24(33-23)35-30-14-17-19(26)9-5-11-21(17)28/h1-14H,(H3,31,32,33,34,35)
InChIKeyMTXQOEAMLMQQLY-UHFFFAOYSA-N
XLogP6.70
TPSA86.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.35
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-[[[6-anilino-2-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 139976250
6-N-phenyl-2-N,4-N-bis[[2-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4,6-triamine
CID 139976380
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]acridin-9-amine
CID 44715022
2-N,4-N-bis[(4-methoxyphenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
CID 139976229
4-[[[6-anilino-2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-2,6-dimethylphenol
CID 139976192
N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841674
2-[[[6-anilino-2-[2-[(5-tert-butyl-2-hydroxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]-4-tert-butylphenol
CID 139976285
3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]benzoate
CID 7066819
2-N-[(2,6-dichlorophenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 3592088
2-N,4-N-bis[(2-fluorophenyl)methylideneamino]-6-N-(2-methoxyphenyl)pyrimidine-2,4,6-triamine
CID 139976572
2-N-[(3-chlorophenyl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 3092796
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]benzenesulfonamide
CID 6897306

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine?
The IUPAC name of 2-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine (CID 139976959) is 2-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine is Fc1cccc(Cl)c1C=NNc1cc(Nc2ccccc2)nc(NN=Cc2c(F)cccc2Cl)n1.
What is the InChIKey of 2-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine?
The InChIKey is MTXQOEAMLMQQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F2N7/c25-18-8-4-10-20(27)16(18)13-29-34-23-12-22(31-15-6-2-1-3-7-15)32-24(33-23)35-30-14-17-19(26)9-5-11-21(17)28/h1-14H,(H3,31,32,33,34,35).
What are the key properties of 2-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine?
2-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine has a molecular weight of 512.35 g/mol, XLogP of 6.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).