3-[[amino-[5-(ethenylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]methylidene]amino]-4-methyl-N-phenylbenzamide

C25H27N7O — CID 89091814

IUPAC3-[[amino-[5-(ethenylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]methylidene]amino]-4-methyl-N-phenylbenzamide
SMILESC=CNc1cnc(N2CCCC2)nc1/C(N)=N/c1cc(C(=O)Nc2ccccc2)ccc1C
InChIInChI=1S/C25H27N7O/c1-3-27-21-16-28-25(32-13-7-8-14-32)31-22(21)23(26)30-20-15-18(12-11-17(20)2)24(33)29-19-9-5-4-6-10-19/h3-6,9-12,15-16,27H,1,7-8,13-14H2,2H3,(H2,26,30)(H,29,33)
InChIKeyGSNNCOJEDFYRQJ-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.23
Rot. Bonds7

About 3-[[amino-[5-(ethenylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]methylidene]amino]-4-methyl-N-phenylbenzamide

3-[[amino-[5-(ethenylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]methylidene]amino]-4-methyl-N-phenylbenzamide (PubChem CID 89091814) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 3-[[amino-[5-(ethenylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]methylidene]amino]-4-methyl-N-phenylbenzamide.

Molecular Properties

Compound Name3-[[amino-[5-(ethenylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]methylidene]amino]-4-methyl-N-phenylbenzamide
PubChem CID89091814
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name3-[[amino-[5-(ethenylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]methylidene]amino]-4-methyl-N-phenylbenzamide
SMILESC=CNc1cnc(N2CCCC2)nc1/C(N)=N/c1cc(C(=O)Nc2ccccc2)ccc1C
InChIInChI=1S/C25H27N7O/c1-3-27-21-16-28-25(32-13-7-8-14-32)31-22(21)23(26)30-20-15-18(12-11-17(20)2)24(33)29-19-9-5-4-6-10-19/h3-6,9-12,15-16,27H,1,7-8,13-14H2,2H3,(H2,26,30)(H,29,33)
InChIKeyGSNNCOJEDFYRQJ-UHFFFAOYSA-N
XLogP4.23
TPSA108.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[[amino-[5-(ethenylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]methylidene]amino]-4-methyl-N-phenylbenzamide?
The IUPAC name of 3-[[amino-[5-(ethenylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]methylidene]amino]-4-methyl-N-phenylbenzamide (CID 89091814) is 3-[[amino-[5-(ethenylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]methylidene]amino]-4-methyl-N-phenylbenzamide.
What is the SMILES notation for 3-[[amino-[5-(ethenylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]methylidene]amino]-4-methyl-N-phenylbenzamide?
The canonical SMILES for 3-[[amino-[5-(ethenylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]methylidene]amino]-4-methyl-N-phenylbenzamide is C=CNc1cnc(N2CCCC2)nc1/C(N)=N/c1cc(C(=O)Nc2ccccc2)ccc1C.
What is the InChIKey of 3-[[amino-[5-(ethenylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]methylidene]amino]-4-methyl-N-phenylbenzamide?
The InChIKey is GSNNCOJEDFYRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-3-27-21-16-28-25(32-13-7-8-14-32)31-22(21)23(26)30-20-15-18(12-11-17(20)2)24(33)29-19-9-5-4-6-10-19/h3-6,9-12,15-16,27H,1,7-8,13-14H2,2H3,(H2,26,30)(H,29,33).
What are the key properties of 3-[[amino-[5-(ethenylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]methylidene]amino]-4-methyl-N-phenylbenzamide?
3-[[amino-[5-(ethenylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]methylidene]amino]-4-methyl-N-phenylbenzamide has a molecular weight of 441.54 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-[5-(ethenylamino)-2-pyrrolidin-1-ylpyrimidin-4-yl]methylidene]amino]-4-methyl-N-phenylbenzamide is sourced from PubChem (CID 89091814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).