4-anilino-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide;butane;ethane;methane

C27H48N4O — CID 167576537

IUPAC4-anilino-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide;butane;ethane;methane
SMILESC.C.CC.CC.CCCC.O=C(NC1=NCCCN1)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C17H18N4O.C4H10.2C2H6.2CH4/c22-16(21-17-18-11-4-12-19-17)13-7-9-15(10-8-13)20-14-5-2-1-3-6-14;1-3-4-2;2*1-2;;/h1-3,5-10,20H,4,11-12H2,(H2,18,19,21,22);3-4H2,1-2H3;2*1-2H3;2*1H4
InChIKeyGPNHKOIZLKSMNN-UHFFFAOYSA-N
MW444.71 g/mol
LogP7.64
Rot. Bonds4

About 4-anilino-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide;butane;ethane;methane

4-anilino-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide;butane;ethane;methane (PubChem CID 167576537) has the molecular formula C27H48N4O and a molecular weight of 444.71 g/mol. Its IUPAC name is 4-anilino-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide;butane;ethane;methane.

Molecular Properties

Compound Name4-anilino-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide;butane;ethane;methane
PubChem CID167576537
Molecular FormulaC27H48N4O
Molecular Weight444.71 g/mol
Exact Mass444.38
IUPAC Name4-anilino-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide;butane;ethane;methane
SMILESC.C.CC.CC.CCCC.O=C(NC1=NCCCN1)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C17H18N4O.C4H10.2C2H6.2CH4/c22-16(21-17-18-11-4-12-19-17)13-7-9-15(10-8-13)20-14-5-2-1-3-6-14;1-3-4-2;2*1-2;;/h1-3,5-10,20H,4,11-12H2,(H2,18,19,21,22);3-4H2,1-2H3;2*1-2H3;2*1H4
InChIKeyGPNHKOIZLKSMNN-UHFFFAOYSA-N
XLogP7.64
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.71
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-methylpiperazine-1-carbonyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 162348635
4-[3-(piperidin-4-ylmethoxy)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 162348631
2-methyl-N-(3-methylbutyl)-5-[4-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)anilino]benzamide
CID 162348627
N-phenyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzamide
CID 173309503
1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;hydrochloride
CID 44531712
ethane;N-phenyl-4,5-dihydro-1H-imidazol-2-amine
CID 90984879
N-(4-anilinophenyl)-4-benzamidobenzamide
CID 52560314
N-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]benzamide
CID 173318243
N'-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)benzohydrazide
CID 10353883
4-methyl-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82251166
3-methyl-4-[3-(5-methylhexanoyl)anilino]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 167645173
4-[3-(3-cyclohexylpropanoylamino)anilino]-3-methyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 146295606

Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide;butane;ethane;methane?
The IUPAC name of 4-anilino-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide;butane;ethane;methane (CID 167576537) is 4-anilino-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide;butane;ethane;methane.
What is the SMILES notation for 4-anilino-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide;butane;ethane;methane?
The canonical SMILES for 4-anilino-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide;butane;ethane;methane is C.C.CC.CC.CCCC.O=C(NC1=NCCCN1)c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 4-anilino-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide;butane;ethane;methane?
The InChIKey is GPNHKOIZLKSMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O.C4H10.2C2H6.2CH4/c22-16(21-17-18-11-4-12-19-17)13-7-9-15(10-8-13)20-14-5-2-1-3-6-14;1-3-4-2;2*1-2;;/h1-3,5-10,20H,4,11-12H2,(H2,18,19,21,22);3-4H2,1-2H3;2*1-2H3;2*1H4.
What are the key properties of 4-anilino-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide;butane;ethane;methane?
4-anilino-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide;butane;ethane;methane has a molecular weight of 444.71 g/mol, XLogP of 7.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide;butane;ethane;methane is sourced from PubChem (CID 167576537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).