4-amino-N-(1-amino-2-methylpropylidene)-6-(2,4-difluorophenyl)-6-imino-5-pyrimidin-2-ylhexa-2,4-dienimidamide

C20H21F2N7 — CID 163603746

IUPAC4-amino-N-(1-amino-2-methylpropylidene)-6-(2,4-difluorophenyl)-6-imino-5-pyrimidin-2-ylhexa-2,4-dienimidamide
SMILES[H]/N=C(C=CC(N)=C(/C(=N/[H])c1ccc(F)cc1F)c1ncccn1)\N=C(\N)C(C)C
InChIInChI=1S/C20H21F2N7/c1-11(2)19(26)29-16(24)7-6-15(23)17(20-27-8-3-9-28-20)18(25)13-5-4-12(21)10-14(13)22/h3-11,25H,23H2,1-2H3,(H3,24,26,29)/b7-6?,17-15?,25-18+
InChIKeyGMTZGCYFDCGUAP-SUTFIDFJSA-N
MW397.43 g/mol
LogP3.04
Rot. Bonds6

About 4-amino-N-(1-amino-2-methylpropylidene)-6-(2,4-difluorophenyl)-6-imino-5-pyrimidin-2-ylhexa-2,4-dienimidamide

4-amino-N-(1-amino-2-methylpropylidene)-6-(2,4-difluorophenyl)-6-imino-5-pyrimidin-2-ylhexa-2,4-dienimidamide (PubChem CID 163603746) has the molecular formula C20H21F2N7 and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-amino-N-(1-amino-2-methylpropylidene)-6-(2,4-difluorophenyl)-6-imino-5-pyrimidin-2-ylhexa-2,4-dienimidamide.

Molecular Properties

Compound Name4-amino-N-(1-amino-2-methylpropylidene)-6-(2,4-difluorophenyl)-6-imino-5-pyrimidin-2-ylhexa-2,4-dienimidamide
PubChem CID163603746
Molecular FormulaC20H21F2N7
Molecular Weight397.43 g/mol
Exact Mass397.18
IUPAC Name4-amino-N-(1-amino-2-methylpropylidene)-6-(2,4-difluorophenyl)-6-imino-5-pyrimidin-2-ylhexa-2,4-dienimidamide
SMILES[H]/N=C(C=CC(N)=C(/C(=N/[H])c1ccc(F)cc1F)c1ncccn1)\N=C(\N)C(C)C
InChIInChI=1S/C20H21F2N7/c1-11(2)19(26)29-16(24)7-6-15(23)17(20-27-8-3-9-28-20)18(25)13-5-4-12(21)10-14(13)22/h3-11,25H,23H2,1-2H3,(H3,24,26,29)/b7-6?,17-15?,25-18+
InChIKeyGMTZGCYFDCGUAP-SUTFIDFJSA-N
XLogP3.04
TPSA137.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 4-amino-N-(1-amino-2-methylpropylidene)-6-(2,4-difluorophenyl)-6-imino-5-pyrimidin-2-ylhexa-2,4-dienimidamide?
The IUPAC name of 4-amino-N-(1-amino-2-methylpropylidene)-6-(2,4-difluorophenyl)-6-imino-5-pyrimidin-2-ylhexa-2,4-dienimidamide (CID 163603746) is 4-amino-N-(1-amino-2-methylpropylidene)-6-(2,4-difluorophenyl)-6-imino-5-pyrimidin-2-ylhexa-2,4-dienimidamide.
What is the SMILES notation for 4-amino-N-(1-amino-2-methylpropylidene)-6-(2,4-difluorophenyl)-6-imino-5-pyrimidin-2-ylhexa-2,4-dienimidamide?
The canonical SMILES for 4-amino-N-(1-amino-2-methylpropylidene)-6-(2,4-difluorophenyl)-6-imino-5-pyrimidin-2-ylhexa-2,4-dienimidamide is [H]/N=C(C=CC(N)=C(/C(=N/[H])c1ccc(F)cc1F)c1ncccn1)\N=C(\N)C(C)C.
What is the InChIKey of 4-amino-N-(1-amino-2-methylpropylidene)-6-(2,4-difluorophenyl)-6-imino-5-pyrimidin-2-ylhexa-2,4-dienimidamide?
The InChIKey is GMTZGCYFDCGUAP-SUTFIDFJSA-N. The full InChI is InChI=1S/C20H21F2N7/c1-11(2)19(26)29-16(24)7-6-15(23)17(20-27-8-3-9-28-20)18(25)13-5-4-12(21)10-14(13)22/h3-11,25H,23H2,1-2H3,(H3,24,26,29)/b7-6?,17-15?,25-18+.
What are the key properties of 4-amino-N-(1-amino-2-methylpropylidene)-6-(2,4-difluorophenyl)-6-imino-5-pyrimidin-2-ylhexa-2,4-dienimidamide?
4-amino-N-(1-amino-2-methylpropylidene)-6-(2,4-difluorophenyl)-6-imino-5-pyrimidin-2-ylhexa-2,4-dienimidamide has a molecular weight of 397.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1-amino-2-methylpropylidene)-6-(2,4-difluorophenyl)-6-imino-5-pyrimidin-2-ylhexa-2,4-dienimidamide is sourced from PubChem (CID 163603746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).