N-[(3Z)-3-amino-4-[amino(pyrimidin-2-yl)amino]hepta-3,6-dien-2-yl]-2-chloro-3-(trifluoromethyl)benzamide

C19H20ClF3N6O — CID 129152914

IUPACN-[(3Z)-3-amino-4-[amino(pyrimidin-2-yl)amino]hepta-3,6-dien-2-yl]-2-chloro-3-(trifluoromethyl)benzamide
SMILESC=CC/C(=C(/N)C(C)NC(=O)c1cccc(C(F)(F)F)c1Cl)N(N)c1ncccn1
InChIInChI=1S/C19H20ClF3N6O/c1-3-6-14(29(25)18-26-9-5-10-27-18)16(24)11(2)28-17(30)12-7-4-8-13(15(12)20)19(21,22)23/h3-5,7-11H,1,6,24-25H2,2H3,(H,28,30)/b16-14-
InChIKeyDWTLSVLSNHSLED-PEZBUJJGSA-N
MW440.86 g/mol
LogP3.39
Rot. Bonds7

About N-[(3Z)-3-amino-4-[amino(pyrimidin-2-yl)amino]hepta-3,6-dien-2-yl]-2-chloro-3-(trifluoromethyl)benzamide

N-[(3Z)-3-amino-4-[amino(pyrimidin-2-yl)amino]hepta-3,6-dien-2-yl]-2-chloro-3-(trifluoromethyl)benzamide (PubChem CID 129152914) has the molecular formula C19H20ClF3N6O and a molecular weight of 440.86 g/mol. Its IUPAC name is N-[(3Z)-3-amino-4-[amino(pyrimidin-2-yl)amino]hepta-3,6-dien-2-yl]-2-chloro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3Z)-3-amino-4-[amino(pyrimidin-2-yl)amino]hepta-3,6-dien-2-yl]-2-chloro-3-(trifluoromethyl)benzamide
PubChem CID129152914
Molecular FormulaC19H20ClF3N6O
Molecular Weight440.86 g/mol
Exact Mass440.13
IUPAC NameN-[(3Z)-3-amino-4-[amino(pyrimidin-2-yl)amino]hepta-3,6-dien-2-yl]-2-chloro-3-(trifluoromethyl)benzamide
SMILESC=CC/C(=C(/N)C(C)NC(=O)c1cccc(C(F)(F)F)c1Cl)N(N)c1ncccn1
InChIInChI=1S/C19H20ClF3N6O/c1-3-6-14(29(25)18-26-9-5-10-27-18)16(24)11(2)28-17(30)12-7-4-8-13(15(12)20)19(21,22)23/h3-5,7-11H,1,6,24-25H2,2H3,(H,28,30)/b16-14-
InChIKeyDWTLSVLSNHSLED-PEZBUJJGSA-N
XLogP3.39
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-amino-4-[amino(pyrimidin-2-yl)amino]hepta-3,6-dien-2-yl]-2-chloro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3Z)-3-amino-4-[amino(pyrimidin-2-yl)amino]hepta-3,6-dien-2-yl]-2-chloro-3-(trifluoromethyl)benzamide (CID 129152914) is N-[(3Z)-3-amino-4-[amino(pyrimidin-2-yl)amino]hepta-3,6-dien-2-yl]-2-chloro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3Z)-3-amino-4-[amino(pyrimidin-2-yl)amino]hepta-3,6-dien-2-yl]-2-chloro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3Z)-3-amino-4-[amino(pyrimidin-2-yl)amino]hepta-3,6-dien-2-yl]-2-chloro-3-(trifluoromethyl)benzamide is C=CC/C(=C(/N)C(C)NC(=O)c1cccc(C(F)(F)F)c1Cl)N(N)c1ncccn1.
What is the InChIKey of N-[(3Z)-3-amino-4-[amino(pyrimidin-2-yl)amino]hepta-3,6-dien-2-yl]-2-chloro-3-(trifluoromethyl)benzamide?
The InChIKey is DWTLSVLSNHSLED-PEZBUJJGSA-N. The full InChI is InChI=1S/C19H20ClF3N6O/c1-3-6-14(29(25)18-26-9-5-10-27-18)16(24)11(2)28-17(30)12-7-4-8-13(15(12)20)19(21,22)23/h3-5,7-11H,1,6,24-25H2,2H3,(H,28,30)/b16-14-.
What are the key properties of N-[(3Z)-3-amino-4-[amino(pyrimidin-2-yl)amino]hepta-3,6-dien-2-yl]-2-chloro-3-(trifluoromethyl)benzamide?
N-[(3Z)-3-amino-4-[amino(pyrimidin-2-yl)amino]hepta-3,6-dien-2-yl]-2-chloro-3-(trifluoromethyl)benzamide has a molecular weight of 440.86 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-amino-4-[amino(pyrimidin-2-yl)amino]hepta-3,6-dien-2-yl]-2-chloro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 129152914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).