(Z)-3-[4-(dimethylamino)phenyl]-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-iminobut-2-enimidamide

C22H29N7O — CID 169200937

IUPAC(Z)-3-[4-(dimethylamino)phenyl]-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-iminobut-2-enimidamide
SMILES[H]/N=C/C(=C\C(N)=N\c1ccnc(N2C[C@@H](C)O[C@@H](C)C2)n1)c1ccc(N(C)C)cc1
InChIInChI=1S/C22H29N7O/c1-15-13-29(14-16(2)30-15)22-25-10-9-21(27-22)26-20(24)11-18(12-23)17-5-7-19(8-6-17)28(3)4/h5-12,15-16,23H,13-14H2,1-4H3,(H2,24,25,26,27)/b18-11+,23-12+/t15-,16+
InChIKeyYZSDSIUGIFRGCV-CQHQZJCMSA-N
MW407.52 g/mol
LogP2.88
Rot. Bonds6

About (Z)-3-[4-(dimethylamino)phenyl]-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-iminobut-2-enimidamide

(Z)-3-[4-(dimethylamino)phenyl]-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-iminobut-2-enimidamide (PubChem CID 169200937) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is (Z)-3-[4-(dimethylamino)phenyl]-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-iminobut-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-[4-(dimethylamino)phenyl]-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-iminobut-2-enimidamide
PubChem CID169200937
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC Name(Z)-3-[4-(dimethylamino)phenyl]-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-iminobut-2-enimidamide
SMILES[H]/N=C/C(=C\C(N)=N\c1ccnc(N2C[C@@H](C)O[C@@H](C)C2)n1)c1ccc(N(C)C)cc1
InChIInChI=1S/C22H29N7O/c1-15-13-29(14-16(2)30-15)22-25-10-9-21(27-22)26-20(24)11-18(12-23)17-5-7-19(8-6-17)28(3)4/h5-12,15-16,23H,13-14H2,1-4H3,(H2,24,25,26,27)/b18-11+,23-12+/t15-,16+
InChIKeyYZSDSIUGIFRGCV-CQHQZJCMSA-N
XLogP2.88
TPSA103.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (Z)-3-[4-(dimethylamino)phenyl]-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-iminobut-2-enimidamide with MolForge

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Related Compounds

(Z)-N'-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-3-(2-fluoro-4-methoxyphenyl)-4-iminobut-2-enimidamide;molecular hydrogen
CID 169200791
(E)-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoropyrimidin-4-yl]-4-imino-3-(5-methoxypyrimidin-2-yl)but-2-enimidamide
CID 169200618
(Z)-3-[4-(difluoromethoxy)phenyl]-N'-[2-(2,6-dimethylmorpholin-4-yl)-5-fluoro-4-pyridinyl]-4-iminobut-2-enimidamide
CID 169200883
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carbothioamide
CID 107548161
2,6-dimethyl-4-[4-(2-methylfuran-3-yl)pyrimidin-2-yl]morpholine
CID 67513642
4-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide
CID 43188175
(3R)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 95137462
(3R,3aS,6aR)-5-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine
CID 162625926
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-methylpyridine-3-carboximidamide
CID 104958905
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2346476
methyl (2R,6R)-4-(4-methoxypyrimidin-2-yl)-6-methylmorpholine-2-carboxylate
CID 122140004
(2R,6S)-4-(5-bromo-4-methoxypyrimidin-2-yl)-2,6-dimethylmorpholine
CID 69088090

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(dimethylamino)phenyl]-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-iminobut-2-enimidamide?
The IUPAC name of (Z)-3-[4-(dimethylamino)phenyl]-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-iminobut-2-enimidamide (CID 169200937) is (Z)-3-[4-(dimethylamino)phenyl]-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-iminobut-2-enimidamide.
What is the SMILES notation for (Z)-3-[4-(dimethylamino)phenyl]-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-iminobut-2-enimidamide?
The canonical SMILES for (Z)-3-[4-(dimethylamino)phenyl]-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-iminobut-2-enimidamide is [H]/N=C/C(=C\C(N)=N\c1ccnc(N2C[C@@H](C)O[C@@H](C)C2)n1)c1ccc(N(C)C)cc1.
What is the InChIKey of (Z)-3-[4-(dimethylamino)phenyl]-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-iminobut-2-enimidamide?
The InChIKey is YZSDSIUGIFRGCV-CQHQZJCMSA-N. The full InChI is InChI=1S/C22H29N7O/c1-15-13-29(14-16(2)30-15)22-25-10-9-21(27-22)26-20(24)11-18(12-23)17-5-7-19(8-6-17)28(3)4/h5-12,15-16,23H,13-14H2,1-4H3,(H2,24,25,26,27)/b18-11+,23-12+/t15-,16+.
What are the key properties of (Z)-3-[4-(dimethylamino)phenyl]-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-iminobut-2-enimidamide?
(Z)-3-[4-(dimethylamino)phenyl]-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-iminobut-2-enimidamide has a molecular weight of 407.52 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(dimethylamino)phenyl]-N'-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-4-iminobut-2-enimidamide is sourced from PubChem (CID 169200937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).