N'-[(E)-N'-[2-(2-chlorophenyl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]carbamimidoyl]ethanimidamide

C18H22ClN7O — CID 142127059

IUPACN'-[(E)-N'-[2-(2-chlorophenyl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]carbamimidoyl]ethanimidamide
SMILESC/C(N)=N/C(N)=N/c1nc(-c2ccccc2Cl)nc(N2CCOCC2)c1C
InChIInChI=1S/C18H22ClN7O/c1-11-15(25-18(21)22-12(2)20)23-16(13-5-3-4-6-14(13)19)24-17(11)26-7-9-27-10-8-26/h3-6H,7-10H2,1-2H3,(H4,20,21,22,23,24,25)
InChIKeyDPKKSDCXSGDHGM-UHFFFAOYSA-N
MW387.88 g/mol
LogP2.27
Rot. Bonds3

About N'-[(E)-N'-[2-(2-chlorophenyl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]carbamimidoyl]ethanimidamide

N'-[(E)-N'-[2-(2-chlorophenyl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]carbamimidoyl]ethanimidamide (PubChem CID 142127059) has the molecular formula C18H22ClN7O and a molecular weight of 387.88 g/mol. Its IUPAC name is N'-[(E)-N'-[2-(2-chlorophenyl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]carbamimidoyl]ethanimidamide.

Molecular Properties

Compound NameN'-[(E)-N'-[2-(2-chlorophenyl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]carbamimidoyl]ethanimidamide
PubChem CID142127059
Molecular FormulaC18H22ClN7O
Molecular Weight387.88 g/mol
Exact Mass387.16
IUPAC NameN'-[(E)-N'-[2-(2-chlorophenyl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]carbamimidoyl]ethanimidamide
SMILESC/C(N)=N/C(N)=N/c1nc(-c2ccccc2Cl)nc(N2CCOCC2)c1C
InChIInChI=1S/C18H22ClN7O/c1-11-15(25-18(21)22-12(2)20)23-16(13-5-3-4-6-14(13)19)24-17(11)26-7-9-27-10-8-26/h3-6H,7-10H2,1-2H3,(H4,20,21,22,23,24,25)
InChIKeyDPKKSDCXSGDHGM-UHFFFAOYSA-N
XLogP2.27
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.88
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-N'-[2-(2-chlorophenyl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]carbamimidoyl]ethanimidamide?
The IUPAC name of N'-[(E)-N'-[2-(2-chlorophenyl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]carbamimidoyl]ethanimidamide (CID 142127059) is N'-[(E)-N'-[2-(2-chlorophenyl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]carbamimidoyl]ethanimidamide.
What is the SMILES notation for N'-[(E)-N'-[2-(2-chlorophenyl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]carbamimidoyl]ethanimidamide?
The canonical SMILES for N'-[(E)-N'-[2-(2-chlorophenyl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]carbamimidoyl]ethanimidamide is C/C(N)=N/C(N)=N/c1nc(-c2ccccc2Cl)nc(N2CCOCC2)c1C.
What is the InChIKey of N'-[(E)-N'-[2-(2-chlorophenyl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]carbamimidoyl]ethanimidamide?
The InChIKey is DPKKSDCXSGDHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7O/c1-11-15(25-18(21)22-12(2)20)23-16(13-5-3-4-6-14(13)19)24-17(11)26-7-9-27-10-8-26/h3-6H,7-10H2,1-2H3,(H4,20,21,22,23,24,25).
What are the key properties of N'-[(E)-N'-[2-(2-chlorophenyl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]carbamimidoyl]ethanimidamide?
N'-[(E)-N'-[2-(2-chlorophenyl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]carbamimidoyl]ethanimidamide has a molecular weight of 387.88 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-N'-[2-(2-chlorophenyl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]carbamimidoyl]ethanimidamide is sourced from PubChem (CID 142127059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).