4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine

C29H37N7O — CID 167479973

IUPAC4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCN(CC2CCN(C)CC2)CC1
InChIInChI=1S/C29H37N7O/c1-35-15-11-21(12-16-35)19-36-17-13-23(14-18-36)34-29-26(28(31)32-20-33-29)27(30)22-7-9-25(10-8-22)37-24-5-3-2-4-6-24/h2-10,20-21,23,30H,11-19H2,1H3,(H3,31,32,33,34)/b30-27+
InChIKeyYQWYOVGLJSGABS-KDJFERLWSA-N
MW499.66 g/mol
LogP4.49
Rot. Bonds8

About 4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine

4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine (PubChem CID 167479973) has the molecular formula C29H37N7O and a molecular weight of 499.66 g/mol. Its IUPAC name is 4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
PubChem CID167479973
Molecular FormulaC29H37N7O
Molecular Weight499.66 g/mol
Exact Mass499.31
IUPAC Name4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCN(CC2CCN(C)CC2)CC1
InChIInChI=1S/C29H37N7O/c1-35-15-11-21(12-16-35)19-36-17-13-23(14-18-36)34-29-26(28(31)32-20-33-29)27(30)22-7-9-25(10-8-22)37-24-5-3-2-4-6-24/h2-10,20-21,23,30H,11-19H2,1H3,(H3,31,32,33,34)/b30-27+
InChIKeyYQWYOVGLJSGABS-KDJFERLWSA-N
XLogP4.49
TPSA103.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.49
H-Bond Donors ≤ 53
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-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane
CID 167480287
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-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
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
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[methyl-(1-methylpiperidin-4-yl)amino]but-2-en-1-one
CID 144509666
4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid
CID 144819373
1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine
CID 178016273
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
2-amino-4-methylpentanal;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 145124708
2-(1-adamantyl)-1-[3-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]azetidin-1-yl]ethanone
CID 166940793

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine (CID 167479973) is 4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine is [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCN(CC2CCN(C)CC2)CC1.
What is the InChIKey of 4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?
The InChIKey is YQWYOVGLJSGABS-KDJFERLWSA-N. The full InChI is InChI=1S/C29H37N7O/c1-35-15-11-21(12-16-35)19-36-17-13-23(14-18-36)34-29-26(28(31)32-20-33-29)27(30)22-7-9-25(10-8-22)37-24-5-3-2-4-6-24/h2-10,20-21,23,30H,11-19H2,1H3,(H3,31,32,33,34)/b30-27+.
What are the key properties of 4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine?
4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine has a molecular weight of 499.66 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 167479973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).