2-[[6-[[(NZ)-N-butan-2-ylidene-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]amino]benzamide

C17H21N7O — CID 172624327

IUPAC2-[[6-[[(NZ)-N-butan-2-ylidene-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]amino]benzamide
SMILESCC/C(C)=N\C(=N/C)Nc1cc(Nc2ccccc2C(N)=O)ncn1
InChIInChI=1S/C17H21N7O/c1-4-11(2)22-17(19-3)24-15-9-14(20-10-21-15)23-13-8-6-5-7-12(13)16(18)25/h5-10H,4H2,1-3H3,(H2,18,25)(H2,19,20,21,23,24)/b22-11-
InChIKeyLCQSKPJDCPVUCT-JJFYIABZSA-N
MW339.40 g/mol
LogP2.59
Rot. Bonds5

About 2-[[6-[[(NZ)-N-butan-2-ylidene-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]amino]benzamide

2-[[6-[[(NZ)-N-butan-2-ylidene-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]amino]benzamide (PubChem CID 172624327) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[[6-[[(NZ)-N-butan-2-ylidene-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[6-[[(NZ)-N-butan-2-ylidene-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]amino]benzamide
PubChem CID172624327
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name2-[[6-[[(NZ)-N-butan-2-ylidene-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]amino]benzamide
SMILESCC/C(C)=N\C(=N/C)Nc1cc(Nc2ccccc2C(N)=O)ncn1
InChIInChI=1S/C17H21N7O/c1-4-11(2)22-17(19-3)24-15-9-14(20-10-21-15)23-13-8-6-5-7-12(13)16(18)25/h5-10H,4H2,1-3H3,(H2,18,25)(H2,19,20,21,23,24)/b22-11-
InChIKeyLCQSKPJDCPVUCT-JJFYIABZSA-N
XLogP2.59
TPSA117.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.59
H-Bond Donors ≤ 53
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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Related Compounds

2-[[6-[(6-methylpyrazin-2-yl)amino]pyrimidin-4-yl]amino]benzamide
CID 172624241
methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866797
methyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866294
2-(1H-1,2,4-triazol-5-ylamino)benzamide
CID 139933696
ethyl 2-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
CID 112854860
ethyl 2-[[6-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112855434
methyl 2-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865413
methyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855585
2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195056
ethyl 2-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 112863557
2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195071
2-[[6-(4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195057

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(NZ)-N-butan-2-ylidene-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-[[6-[[(NZ)-N-butan-2-ylidene-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]amino]benzamide (CID 172624327) is 2-[[6-[[(NZ)-N-butan-2-ylidene-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[6-[[(NZ)-N-butan-2-ylidene-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[6-[[(NZ)-N-butan-2-ylidene-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]amino]benzamide is CC/C(C)=N\C(=N/C)Nc1cc(Nc2ccccc2C(N)=O)ncn1.
What is the InChIKey of 2-[[6-[[(NZ)-N-butan-2-ylidene-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]amino]benzamide?
The InChIKey is LCQSKPJDCPVUCT-JJFYIABZSA-N. The full InChI is InChI=1S/C17H21N7O/c1-4-11(2)22-17(19-3)24-15-9-14(20-10-21-15)23-13-8-6-5-7-12(13)16(18)25/h5-10H,4H2,1-3H3,(H2,18,25)(H2,19,20,21,23,24)/b22-11-.
What are the key properties of 2-[[6-[[(NZ)-N-butan-2-ylidene-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]amino]benzamide?
2-[[6-[[(NZ)-N-butan-2-ylidene-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]amino]benzamide has a molecular weight of 339.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(NZ)-N-butan-2-ylidene-N'-methylcarbamimidoyl]amino]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 172624327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).