(Z)-4-amino-N'-[(Z,3E)-6-fluoro-2,2-dimethyl-3-prop-2-enylidenehept-4-enyl]-4-(2-methylidenepyrimidin-5-ylidene)but-2-enimidamide

C21H28FN5 — CID 139323812

IUPAC(Z)-4-amino-N'-[(Z,3E)-6-fluoro-2,2-dimethyl-3-prop-2-enylidenehept-4-enyl]-4-(2-methylidenepyrimidin-5-ylidene)but-2-enimidamide
SMILESC=C/C=C(\C=C/C(C)F)C(C)(C)C/N=C(N)/C=C\C(N)=c1cnc(=C)nc1
InChIInChI=1S/C21H28FN5/c1-6-7-18(9-8-15(2)22)21(4,5)14-27-20(24)11-10-19(23)17-12-25-16(3)26-13-17/h6-13,15H,1,3,14,23H2,2,4-5H3,(H2,24,27)/b9-8-,11-10-,18-7+
InChIKeyKLTOYGBXCJGRTD-ZXHHKBAQSA-N
MW369.49 g/mol
LogP1.92
Rot. Bonds8

About (Z)-4-amino-N'-[(Z,3E)-6-fluoro-2,2-dimethyl-3-prop-2-enylidenehept-4-enyl]-4-(2-methylidenepyrimidin-5-ylidene)but-2-enimidamide

(Z)-4-amino-N'-[(Z,3E)-6-fluoro-2,2-dimethyl-3-prop-2-enylidenehept-4-enyl]-4-(2-methylidenepyrimidin-5-ylidene)but-2-enimidamide (PubChem CID 139323812) has the molecular formula C21H28FN5 and a molecular weight of 369.49 g/mol. Its IUPAC name is (Z)-4-amino-N'-[(Z,3E)-6-fluoro-2,2-dimethyl-3-prop-2-enylidenehept-4-enyl]-4-(2-methylidenepyrimidin-5-ylidene)but-2-enimidamide.

Molecular Properties

Compound Name(Z)-4-amino-N'-[(Z,3E)-6-fluoro-2,2-dimethyl-3-prop-2-enylidenehept-4-enyl]-4-(2-methylidenepyrimidin-5-ylidene)but-2-enimidamide
PubChem CID139323812
Molecular FormulaC21H28FN5
Molecular Weight369.49 g/mol
Exact Mass369.23
IUPAC Name(Z)-4-amino-N'-[(Z,3E)-6-fluoro-2,2-dimethyl-3-prop-2-enylidenehept-4-enyl]-4-(2-methylidenepyrimidin-5-ylidene)but-2-enimidamide
SMILESC=C/C=C(\C=C/C(C)F)C(C)(C)C/N=C(N)/C=C\C(N)=c1cnc(=C)nc1
InChIInChI=1S/C21H28FN5/c1-6-7-18(9-8-15(2)22)21(4,5)14-27-20(24)11-10-19(23)17-12-25-16(3)26-13-17/h6-13,15H,1,3,14,23H2,2,4-5H3,(H2,24,27)/b9-8-,11-10-,18-7+
InChIKeyKLTOYGBXCJGRTD-ZXHHKBAQSA-N
XLogP1.92
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-N'-[(Z,3E)-6-fluoro-2,2-dimethyl-3-prop-2-enylidenehept-4-enyl]-4-(2-methylidenepyrimidin-5-ylidene)but-2-enimidamide?
The IUPAC name of (Z)-4-amino-N'-[(Z,3E)-6-fluoro-2,2-dimethyl-3-prop-2-enylidenehept-4-enyl]-4-(2-methylidenepyrimidin-5-ylidene)but-2-enimidamide (CID 139323812) is (Z)-4-amino-N'-[(Z,3E)-6-fluoro-2,2-dimethyl-3-prop-2-enylidenehept-4-enyl]-4-(2-methylidenepyrimidin-5-ylidene)but-2-enimidamide.
What is the SMILES notation for (Z)-4-amino-N'-[(Z,3E)-6-fluoro-2,2-dimethyl-3-prop-2-enylidenehept-4-enyl]-4-(2-methylidenepyrimidin-5-ylidene)but-2-enimidamide?
The canonical SMILES for (Z)-4-amino-N'-[(Z,3E)-6-fluoro-2,2-dimethyl-3-prop-2-enylidenehept-4-enyl]-4-(2-methylidenepyrimidin-5-ylidene)but-2-enimidamide is C=C/C=C(\C=C/C(C)F)C(C)(C)C/N=C(N)/C=C\C(N)=c1cnc(=C)nc1.
What is the InChIKey of (Z)-4-amino-N'-[(Z,3E)-6-fluoro-2,2-dimethyl-3-prop-2-enylidenehept-4-enyl]-4-(2-methylidenepyrimidin-5-ylidene)but-2-enimidamide?
The InChIKey is KLTOYGBXCJGRTD-ZXHHKBAQSA-N. The full InChI is InChI=1S/C21H28FN5/c1-6-7-18(9-8-15(2)22)21(4,5)14-27-20(24)11-10-19(23)17-12-25-16(3)26-13-17/h6-13,15H,1,3,14,23H2,2,4-5H3,(H2,24,27)/b9-8-,11-10-,18-7+.
What are the key properties of (Z)-4-amino-N'-[(Z,3E)-6-fluoro-2,2-dimethyl-3-prop-2-enylidenehept-4-enyl]-4-(2-methylidenepyrimidin-5-ylidene)but-2-enimidamide?
(Z)-4-amino-N'-[(Z,3E)-6-fluoro-2,2-dimethyl-3-prop-2-enylidenehept-4-enyl]-4-(2-methylidenepyrimidin-5-ylidene)but-2-enimidamide has a molecular weight of 369.49 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-N'-[(Z,3E)-6-fluoro-2,2-dimethyl-3-prop-2-enylidenehept-4-enyl]-4-(2-methylidenepyrimidin-5-ylidene)but-2-enimidamide is sourced from PubChem (CID 139323812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).