3-[(5Z)-5-[[cyclohexyl(methyl)amino]methylidene]-6-iminopyrimidin-4-yl]-5-methoxy-1,3-dihydroindol-2-one

C21H25N5O2 — CID 88913354

IUPAC3-[(5Z)-5-[[cyclohexyl(methyl)amino]methylidene]-6-iminopyrimidin-4-yl]-5-methoxy-1,3-dihydroindol-2-one
SMILES[H]/N=C1\N=CN=C(C2C(=O)Nc3ccc(OC)cc32)\C1=C\N(C)C1CCCCC1
InChIInChI=1S/C21H25N5O2/c1-26(13-6-4-3-5-7-13)11-16-19(23-12-24-20(16)22)18-15-10-14(28-2)8-9-17(15)25-21(18)27/h8-13,18,22H,3-7H2,1-2H3,(H,25,27)/b16-11-,22-20-
InChIKeyWAIQTCBKVIGGQN-OXRKSLHJSA-N
MW379.46 g/mol
LogP3.34
Rot. Bonds4

About 3-[(5Z)-5-[[cyclohexyl(methyl)amino]methylidene]-6-iminopyrimidin-4-yl]-5-methoxy-1,3-dihydroindol-2-one

3-[(5Z)-5-[[cyclohexyl(methyl)amino]methylidene]-6-iminopyrimidin-4-yl]-5-methoxy-1,3-dihydroindol-2-one (PubChem CID 88913354) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[(5Z)-5-[[cyclohexyl(methyl)amino]methylidene]-6-iminopyrimidin-4-yl]-5-methoxy-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-[(5Z)-5-[[cyclohexyl(methyl)amino]methylidene]-6-iminopyrimidin-4-yl]-5-methoxy-1,3-dihydroindol-2-one
PubChem CID88913354
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name3-[(5Z)-5-[[cyclohexyl(methyl)amino]methylidene]-6-iminopyrimidin-4-yl]-5-methoxy-1,3-dihydroindol-2-one
SMILES[H]/N=C1\N=CN=C(C2C(=O)Nc3ccc(OC)cc32)\C1=C\N(C)C1CCCCC1
InChIInChI=1S/C21H25N5O2/c1-26(13-6-4-3-5-7-13)11-16-19(23-12-24-20(16)22)18-15-10-14(28-2)8-9-17(15)25-21(18)27/h8-13,18,22H,3-7H2,1-2H3,(H,25,27)/b16-11-,22-20-
InChIKeyWAIQTCBKVIGGQN-OXRKSLHJSA-N
XLogP3.34
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[[cyclohexyl(methyl)amino]methylidene]-6-iminopyrimidin-4-yl]-5-methoxy-1,3-dihydroindol-2-one?
The IUPAC name of 3-[(5Z)-5-[[cyclohexyl(methyl)amino]methylidene]-6-iminopyrimidin-4-yl]-5-methoxy-1,3-dihydroindol-2-one (CID 88913354) is 3-[(5Z)-5-[[cyclohexyl(methyl)amino]methylidene]-6-iminopyrimidin-4-yl]-5-methoxy-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-[(5Z)-5-[[cyclohexyl(methyl)amino]methylidene]-6-iminopyrimidin-4-yl]-5-methoxy-1,3-dihydroindol-2-one?
The canonical SMILES for 3-[(5Z)-5-[[cyclohexyl(methyl)amino]methylidene]-6-iminopyrimidin-4-yl]-5-methoxy-1,3-dihydroindol-2-one is [H]/N=C1\N=CN=C(C2C(=O)Nc3ccc(OC)cc32)\C1=C\N(C)C1CCCCC1.
What is the InChIKey of 3-[(5Z)-5-[[cyclohexyl(methyl)amino]methylidene]-6-iminopyrimidin-4-yl]-5-methoxy-1,3-dihydroindol-2-one?
The InChIKey is WAIQTCBKVIGGQN-OXRKSLHJSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-26(13-6-4-3-5-7-13)11-16-19(23-12-24-20(16)22)18-15-10-14(28-2)8-9-17(15)25-21(18)27/h8-13,18,22H,3-7H2,1-2H3,(H,25,27)/b16-11-,22-20-.
What are the key properties of 3-[(5Z)-5-[[cyclohexyl(methyl)amino]methylidene]-6-iminopyrimidin-4-yl]-5-methoxy-1,3-dihydroindol-2-one?
3-[(5Z)-5-[[cyclohexyl(methyl)amino]methylidene]-6-iminopyrimidin-4-yl]-5-methoxy-1,3-dihydroindol-2-one has a molecular weight of 379.46 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[[cyclohexyl(methyl)amino]methylidene]-6-iminopyrimidin-4-yl]-5-methoxy-1,3-dihydroindol-2-one is sourced from PubChem (CID 88913354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).