4-N-(5-amino-2-fluorophenyl)-2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(cyclohexen-1-yl)pyrimidine-2,4-diamine

C20H24FN7 — CID 163280605

IUPAC4-N-(5-amino-2-fluorophenyl)-2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(cyclohexen-1-yl)pyrimidine-2,4-diamine
SMILESC/N=C/C(=C\N)Nc1ncc(C2=CCCCC2)c(Nc2cc(N)ccc2F)n1
InChIInChI=1S/C20H24FN7/c1-24-11-15(10-22)26-20-25-12-16(13-5-3-2-4-6-13)19(28-20)27-18-9-14(23)7-8-17(18)21/h5,7-12H,2-4,6,22-23H2,1H3,(H2,25,26,27,28)/b15-10+,24-11+
InChIKeyMBZKXZYCCLDUQX-FMGBSETESA-N
MW381.46 g/mol
LogP3.81
Rot. Bonds6

About 4-N-(5-amino-2-fluorophenyl)-2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(cyclohexen-1-yl)pyrimidine-2,4-diamine

4-N-(5-amino-2-fluorophenyl)-2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(cyclohexen-1-yl)pyrimidine-2,4-diamine (PubChem CID 163280605) has the molecular formula C20H24FN7 and a molecular weight of 381.46 g/mol. Its IUPAC name is 4-N-(5-amino-2-fluorophenyl)-2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(cyclohexen-1-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-amino-2-fluorophenyl)-2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(cyclohexen-1-yl)pyrimidine-2,4-diamine
PubChem CID163280605
Molecular FormulaC20H24FN7
Molecular Weight381.46 g/mol
Exact Mass381.21
IUPAC Name4-N-(5-amino-2-fluorophenyl)-2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(cyclohexen-1-yl)pyrimidine-2,4-diamine
SMILESC/N=C/C(=C\N)Nc1ncc(C2=CCCCC2)c(Nc2cc(N)ccc2F)n1
InChIInChI=1S/C20H24FN7/c1-24-11-15(10-22)26-20-25-12-16(13-5-3-2-4-6-13)19(28-20)27-18-9-14(23)7-8-17(18)21/h5,7-12H,2-4,6,22-23H2,1H3,(H2,25,26,27,28)/b15-10+,24-11+
InChIKeyMBZKXZYCCLDUQX-FMGBSETESA-N
XLogP3.81
TPSA114.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-amino-2-fluorophenyl)-2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(cyclohexen-1-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-amino-2-fluorophenyl)-2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(cyclohexen-1-yl)pyrimidine-2,4-diamine (CID 163280605) is 4-N-(5-amino-2-fluorophenyl)-2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(cyclohexen-1-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-amino-2-fluorophenyl)-2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(cyclohexen-1-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-amino-2-fluorophenyl)-2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(cyclohexen-1-yl)pyrimidine-2,4-diamine is C/N=C/C(=C\N)Nc1ncc(C2=CCCCC2)c(Nc2cc(N)ccc2F)n1.
What is the InChIKey of 4-N-(5-amino-2-fluorophenyl)-2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(cyclohexen-1-yl)pyrimidine-2,4-diamine?
The InChIKey is MBZKXZYCCLDUQX-FMGBSETESA-N. The full InChI is InChI=1S/C20H24FN7/c1-24-11-15(10-22)26-20-25-12-16(13-5-3-2-4-6-13)19(28-20)27-18-9-14(23)7-8-17(18)21/h5,7-12H,2-4,6,22-23H2,1H3,(H2,25,26,27,28)/b15-10+,24-11+.
What are the key properties of 4-N-(5-amino-2-fluorophenyl)-2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(cyclohexen-1-yl)pyrimidine-2,4-diamine?
4-N-(5-amino-2-fluorophenyl)-2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(cyclohexen-1-yl)pyrimidine-2,4-diamine has a molecular weight of 381.46 g/mol, XLogP of 3.81, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-amino-2-fluorophenyl)-2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(cyclohexen-1-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 163280605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).