4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane

C28H37N7O — CID 167480287

IUPAC4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane
SMILESCC.[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCN(CC2CNC2)CC1
InChIInChI=1S/C26H31N7O.C2H6/c27-24(19-6-8-22(9-7-19)34-21-4-2-1-3-5-21)23-25(28)30-17-31-26(23)32-20-10-12-33(13-11-20)16-18-14-29-15-18;1-2/h1-9,17-18,20,27,29H,10-16H2,(H3,28,30,31,32);1-2H3/b27-24+;
InChIKeyPTUMZSDMHPJDSN-KYYAMWDPSA-N
MW487.65 g/mol
LogP4.39
Rot. Bonds8

About 4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane

4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane (PubChem CID 167480287) has the molecular formula C28H37N7O and a molecular weight of 487.65 g/mol. Its IUPAC name is 4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane.

Molecular Properties

Compound Name4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane
PubChem CID167480287
Molecular FormulaC28H37N7O
Molecular Weight487.65 g/mol
Exact Mass487.31
IUPAC Name4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane
SMILESCC.[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCN(CC2CNC2)CC1
InChIInChI=1S/C26H31N7O.C2H6/c27-24(19-6-8-22(9-7-19)34-21-4-2-1-3-5-21)23-25(28)30-17-31-26(23)32-20-10-12-33(13-11-20)16-18-14-29-15-18;1-2/h1-9,17-18,20,27,29H,10-16H2,(H3,28,30,31,32);1-2H3/b27-24+;
InChIKeyPTUMZSDMHPJDSN-KYYAMWDPSA-N
XLogP4.39
TPSA112.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-N-[1-[[1-(azetidin-3-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane;1,2-xylene
CID 167480038
4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 167479973
ethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine
CID 167480001
5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
5-[4-(4-methoxyphenoxy)benzenecarboximidoyl]-4-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 145184698
5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 166938112
5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
CID 142350293
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 155578351
2-amino-4-methylpentanal;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 145124708

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane?
The IUPAC name of 4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane (CID 167480287) is 4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane.
What is the SMILES notation for 4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane?
The canonical SMILES for 4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane is CC.[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCN(CC2CNC2)CC1.
What is the InChIKey of 4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane?
The InChIKey is PTUMZSDMHPJDSN-KYYAMWDPSA-N. The full InChI is InChI=1S/C26H31N7O.C2H6/c27-24(19-6-8-22(9-7-19)34-21-4-2-1-3-5-21)23-25(28)30-17-31-26(23)32-20-10-12-33(13-11-20)16-18-14-29-15-18;1-2/h1-9,17-18,20,27,29H,10-16H2,(H3,28,30,31,32);1-2H3/b27-24+;.
What are the key properties of 4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane?
4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane has a molecular weight of 487.65 g/mol, XLogP of 4.39, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane is sourced from PubChem (CID 167480287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).