N-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide

C22H24N6O2 — CID 145487033

IUPACN-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NCCNC(=O)CC
InChIInChI=1S/C22H24N6O2/c1-2-18(29)25-12-13-26-22-19(21(24)27-14-28-22)20(23)15-8-10-17(11-9-15)30-16-6-4-3-5-7-16/h3-11,14,23H,2,12-13H2,1H3,(H,25,29)(H3,24,26,27,28)/b23-20+
InChIKeyFADNZPNSTZHUIV-BSYVCWPDSA-N
MW404.47 g/mol
LogP3.21
Rot. Bonds9

About N-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide

N-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide (PubChem CID 145487033) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide.

Molecular Properties

Compound NameN-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide
PubChem CID145487033
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC NameN-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NCCNC(=O)CC
InChIInChI=1S/C22H24N6O2/c1-2-18(29)25-12-13-26-22-19(21(24)27-14-28-22)20(23)15-8-10-17(11-9-15)30-16-6-4-3-5-7-16/h3-11,14,23H,2,12-13H2,1H3,(H,25,29)(H3,24,26,27,28)/b23-20+
InChIKeyFADNZPNSTZHUIV-BSYVCWPDSA-N
XLogP3.21
TPSA126.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
(E)-N-[4-[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]butyl]but-2-enamide
CID 163702440
5-[4-(4-ethylphenoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 145184739
5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668
N-[2-amino-4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]pentanamide
CID 145124779
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane
CID 167480287
tert-butyl 3-[7-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.5]nonan-2-yl]azetidine-1-carboxylate
CID 167207189
1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine
CID 178016273
[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]ethyl]azanium
CID 143651373
5-[4-(3-methoxyphenoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 145184725

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide?
The IUPAC name of N-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide (CID 145487033) is N-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide.
What is the SMILES notation for N-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide?
The canonical SMILES for N-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide is [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NCCNC(=O)CC.
What is the InChIKey of N-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide?
The InChIKey is FADNZPNSTZHUIV-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-2-18(29)25-12-13-26-22-19(21(24)27-14-28-22)20(23)15-8-10-17(11-9-15)30-16-6-4-3-5-7-16/h3-11,14,23H,2,12-13H2,1H3,(H,25,29)(H3,24,26,27,28)/b23-20+.
What are the key properties of N-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide?
N-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide has a molecular weight of 404.47 g/mol, XLogP of 3.21, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]propanamide is sourced from PubChem (CID 145487033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).