N'-(4-amino-6-morpholin-4-ylpyrimidin-2-yl)benzenecarboximidamide;molecular hydrogen;phenylmethanimine

C22H27N7O — CID 142437698

IUPACN'-(4-amino-6-morpholin-4-ylpyrimidin-2-yl)benzenecarboximidamide;molecular hydrogen;phenylmethanimine
SMILESN/C(=N\c1nc(N)cc(N2CCOCC2)n1)c1ccccc1.[H]/N=C/c1ccccc1.[H][H]
InChIInChI=1S/C15H18N6O.C7H7N.H2/c16-12-10-13(21-6-8-22-9-7-21)19-15(18-12)20-14(17)11-4-2-1-3-5-11;8-6-7-4-2-1-3-5-7;/h1-5,10H,6-9H2,(H4,16,17,18,19,20);1-6,8H;1H/b;8-6+;
InChIKeyIUCHXTBDNNOABR-MMVXAHOZSA-N
MW405.51 g/mol
LogP2.86
Rot. Bonds4

About N'-(4-amino-6-morpholin-4-ylpyrimidin-2-yl)benzenecarboximidamide;molecular hydrogen;phenylmethanimine

N'-(4-amino-6-morpholin-4-ylpyrimidin-2-yl)benzenecarboximidamide;molecular hydrogen;phenylmethanimine (PubChem CID 142437698) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is N'-(4-amino-6-morpholin-4-ylpyrimidin-2-yl)benzenecarboximidamide;molecular hydrogen;phenylmethanimine.

Molecular Properties

Compound NameN'-(4-amino-6-morpholin-4-ylpyrimidin-2-yl)benzenecarboximidamide;molecular hydrogen;phenylmethanimine
PubChem CID142437698
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC NameN'-(4-amino-6-morpholin-4-ylpyrimidin-2-yl)benzenecarboximidamide;molecular hydrogen;phenylmethanimine
SMILESN/C(=N\c1nc(N)cc(N2CCOCC2)n1)c1ccccc1.[H]/N=C/c1ccccc1.[H][H]
InChIInChI=1S/C15H18N6O.C7H7N.H2/c16-12-10-13(21-6-8-22-9-7-21)19-15(18-12)20-14(17)11-4-2-1-3-5-11;8-6-7-4-2-1-3-5-7;/h1-5,10H,6-9H2,(H4,16,17,18,19,20);1-6,8H;1H/b;8-6+;
InChIKeyIUCHXTBDNNOABR-MMVXAHOZSA-N
XLogP2.86
TPSA126.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-dihydropyridin-6-yl)ethoxy]-6-morpholin-4-ylpyrimidin-4-amine;(3-methylphenyl)methanimine
CID 145170671
(3-methylphenyl)methanimine;7-morpholin-4-yl-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
CID 142437689
2-(1,4-oxazepan-4-yl)pyridine-4-carboximidamide
CID 62973407
(Z)-N'-(3-methanimidoylphenyl)-3-phenyl-3-sulfanylprop-2-enimidamide
CID 167447331
N-(benzylideneamino)-6-morpholin-4-ylpyrimidin-4-amine
CID 3091834
N-(benzylideneamino)-2-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetamide
CID 4684327
6-(1,4-oxazepan-4-yl)pyridine-3-carboximidamide
CID 62973406
N-[(E)-benzylideneamino]-2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-amine
CID 172962795
N,N-diethyl-6-morpholin-4-yl-2-phenylpyrimidin-4-amine
CID 112880527
[2-(1,4-oxazepan-4-yl)quinolin-4-yl]methanol
CID 62973118
2-amino-6-morpholin-4-ylbenzenecarboximidamide
CID 143704993
(Z)-3-amino-N'-[4-(4-cyanooxan-4-yl)-3-methanimidoyl-6-morpholin-4-yl-2-pyridinyl]prop-2-enimidamide
CID 155585727

Frequently Asked Questions

What is the IUPAC name of N'-(4-amino-6-morpholin-4-ylpyrimidin-2-yl)benzenecarboximidamide;molecular hydrogen;phenylmethanimine?
The IUPAC name of N'-(4-amino-6-morpholin-4-ylpyrimidin-2-yl)benzenecarboximidamide;molecular hydrogen;phenylmethanimine (CID 142437698) is N'-(4-amino-6-morpholin-4-ylpyrimidin-2-yl)benzenecarboximidamide;molecular hydrogen;phenylmethanimine.
What is the SMILES notation for N'-(4-amino-6-morpholin-4-ylpyrimidin-2-yl)benzenecarboximidamide;molecular hydrogen;phenylmethanimine?
The canonical SMILES for N'-(4-amino-6-morpholin-4-ylpyrimidin-2-yl)benzenecarboximidamide;molecular hydrogen;phenylmethanimine is N/C(=N\c1nc(N)cc(N2CCOCC2)n1)c1ccccc1.[H]/N=C/c1ccccc1.[H][H].
What is the InChIKey of N'-(4-amino-6-morpholin-4-ylpyrimidin-2-yl)benzenecarboximidamide;molecular hydrogen;phenylmethanimine?
The InChIKey is IUCHXTBDNNOABR-MMVXAHOZSA-N. The full InChI is InChI=1S/C15H18N6O.C7H7N.H2/c16-12-10-13(21-6-8-22-9-7-21)19-15(18-12)20-14(17)11-4-2-1-3-5-11;8-6-7-4-2-1-3-5-7;/h1-5,10H,6-9H2,(H4,16,17,18,19,20);1-6,8H;1H/b;8-6+;.
What are the key properties of N'-(4-amino-6-morpholin-4-ylpyrimidin-2-yl)benzenecarboximidamide;molecular hydrogen;phenylmethanimine?
N'-(4-amino-6-morpholin-4-ylpyrimidin-2-yl)benzenecarboximidamide;molecular hydrogen;phenylmethanimine has a molecular weight of 405.51 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-amino-6-morpholin-4-ylpyrimidin-2-yl)benzenecarboximidamide;molecular hydrogen;phenylmethanimine is sourced from PubChem (CID 142437698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).