N-[[4-chloro-2-(4,6-diimino-5-prop-2-enyl-4a,7-dihydropyrido[3,2-d]pyrimidin-3-yl)-5-fluorophenyl]methyl]-N-methylprop-2-en-1-amine

C21H24ClFN6 — CID 90712401

IUPACN-[[4-chloro-2-(4,6-diimino-5-prop-2-enyl-4a,7-dihydropyrido[3,2-d]pyrimidin-3-yl)-5-fluorophenyl]methyl]-N-methylprop-2-en-1-amine
SMILES[H]/N=C1\C2C(=CC/C(=N\[H])N2CC=C)N=CN1c1cc(Cl)c(F)cc1CN(C)CC=C
InChIInChI=1S/C21H24ClFN6/c1-4-8-27(3)12-14-10-16(23)15(22)11-18(14)29-13-26-17-6-7-19(24)28(9-5-2)20(17)21(29)25/h4-6,10-11,13,20,24-25H,1-2,7-9,12H2,3H3/b24-19+,25-21+
InChIKeyMAPWQEKMDWCVHD-GSAKHSNSSA-N
MW414.92 g/mol
LogP4.04
Rot. Bonds7

About N-[[4-chloro-2-(4,6-diimino-5-prop-2-enyl-4a,7-dihydropyrido[3,2-d]pyrimidin-3-yl)-5-fluorophenyl]methyl]-N-methylprop-2-en-1-amine

N-[[4-chloro-2-(4,6-diimino-5-prop-2-enyl-4a,7-dihydropyrido[3,2-d]pyrimidin-3-yl)-5-fluorophenyl]methyl]-N-methylprop-2-en-1-amine (PubChem CID 90712401) has the molecular formula C21H24ClFN6 and a molecular weight of 414.92 g/mol. Its IUPAC name is N-[[4-chloro-2-(4,6-diimino-5-prop-2-enyl-4a,7-dihydropyrido[3,2-d]pyrimidin-3-yl)-5-fluorophenyl]methyl]-N-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(4,6-diimino-5-prop-2-enyl-4a,7-dihydropyrido[3,2-d]pyrimidin-3-yl)-5-fluorophenyl]methyl]-N-methylprop-2-en-1-amine
PubChem CID90712401
Molecular FormulaC21H24ClFN6
Molecular Weight414.92 g/mol
Exact Mass414.17
IUPAC NameN-[[4-chloro-2-(4,6-diimino-5-prop-2-enyl-4a,7-dihydropyrido[3,2-d]pyrimidin-3-yl)-5-fluorophenyl]methyl]-N-methylprop-2-en-1-amine
SMILES[H]/N=C1\C2C(=CC/C(=N\[H])N2CC=C)N=CN1c1cc(Cl)c(F)cc1CN(C)CC=C
InChIInChI=1S/C21H24ClFN6/c1-4-8-27(3)12-14-10-16(23)15(22)11-18(14)29-13-26-17-6-7-19(24)28(9-5-2)20(17)21(29)25/h4-6,10-11,13,20,24-25H,1-2,7-9,12H2,3H3/b24-19+,25-21+
InChIKeyMAPWQEKMDWCVHD-GSAKHSNSSA-N
XLogP4.04
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-chloro-2-(4,6-diimino-5-prop-2-enyl-4a,7-dihydropyrido[3,2-d]pyrimidin-3-yl)-5-fluorophenyl]methyl]-N-methylprop-2-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(4,6-diimino-5-prop-2-enyl-4a,7-dihydropyrido[3,2-d]pyrimidin-3-yl)-5-fluorophenyl]methyl]-N-methylprop-2-en-1-amine?
The IUPAC name of N-[[4-chloro-2-(4,6-diimino-5-prop-2-enyl-4a,7-dihydropyrido[3,2-d]pyrimidin-3-yl)-5-fluorophenyl]methyl]-N-methylprop-2-en-1-amine (CID 90712401) is N-[[4-chloro-2-(4,6-diimino-5-prop-2-enyl-4a,7-dihydropyrido[3,2-d]pyrimidin-3-yl)-5-fluorophenyl]methyl]-N-methylprop-2-en-1-amine.
What is the SMILES notation for N-[[4-chloro-2-(4,6-diimino-5-prop-2-enyl-4a,7-dihydropyrido[3,2-d]pyrimidin-3-yl)-5-fluorophenyl]methyl]-N-methylprop-2-en-1-amine?
The canonical SMILES for N-[[4-chloro-2-(4,6-diimino-5-prop-2-enyl-4a,7-dihydropyrido[3,2-d]pyrimidin-3-yl)-5-fluorophenyl]methyl]-N-methylprop-2-en-1-amine is [H]/N=C1\C2C(=CC/C(=N\[H])N2CC=C)N=CN1c1cc(Cl)c(F)cc1CN(C)CC=C.
What is the InChIKey of N-[[4-chloro-2-(4,6-diimino-5-prop-2-enyl-4a,7-dihydropyrido[3,2-d]pyrimidin-3-yl)-5-fluorophenyl]methyl]-N-methylprop-2-en-1-amine?
The InChIKey is MAPWQEKMDWCVHD-GSAKHSNSSA-N. The full InChI is InChI=1S/C21H24ClFN6/c1-4-8-27(3)12-14-10-16(23)15(22)11-18(14)29-13-26-17-6-7-19(24)28(9-5-2)20(17)21(29)25/h4-6,10-11,13,20,24-25H,1-2,7-9,12H2,3H3/b24-19+,25-21+.
What are the key properties of N-[[4-chloro-2-(4,6-diimino-5-prop-2-enyl-4a,7-dihydropyrido[3,2-d]pyrimidin-3-yl)-5-fluorophenyl]methyl]-N-methylprop-2-en-1-amine?
N-[[4-chloro-2-(4,6-diimino-5-prop-2-enyl-4a,7-dihydropyrido[3,2-d]pyrimidin-3-yl)-5-fluorophenyl]methyl]-N-methylprop-2-en-1-amine has a molecular weight of 414.92 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(4,6-diimino-5-prop-2-enyl-4a,7-dihydropyrido[3,2-d]pyrimidin-3-yl)-5-fluorophenyl]methyl]-N-methylprop-2-en-1-amine is sourced from PubChem (CID 90712401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).