3-[3-[[[4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-(oxidoamino)pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzaldehyde

C27H32N5O3- — CID 143499009

IUPAC3-[3-[[[4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-(oxidoamino)pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzaldehyde
SMILESCc1c(CNc2ncc(N[O-])c(NCC3CCC(CO)CC3)n2)cccc1-c1cccc(C=O)c1
InChIInChI=1S/C27H32N5O3/c1-18-23(6-3-7-24(18)22-5-2-4-21(12-22)17-34)14-29-27-30-15-25(32-35)26(31-27)28-13-19-8-10-20(16-33)11-9-19/h2-7,12,15,17,19-20,32-33H,8-11,13-14,16H2,1H3,(H2,28,29,30,31)/q-1
InChIKeyFFUQSFBYIBFLEQ-UHFFFAOYSA-N
MW474.59 g/mol
LogP5.00
Rot. Bonds10

About 3-[3-[[[4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-(oxidoamino)pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzaldehyde

3-[3-[[[4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-(oxidoamino)pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzaldehyde (PubChem CID 143499009) has the molecular formula C27H32N5O3- and a molecular weight of 474.59 g/mol. Its IUPAC name is 3-[3-[[[4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-(oxidoamino)pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzaldehyde.

Molecular Properties

Compound Name3-[3-[[[4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-(oxidoamino)pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzaldehyde
PubChem CID143499009
Molecular FormulaC27H32N5O3-
Molecular Weight474.59 g/mol
Exact Mass474.25
IUPAC Name3-[3-[[[4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-(oxidoamino)pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzaldehyde
SMILESCc1c(CNc2ncc(N[O-])c(NCC3CCC(CO)CC3)n2)cccc1-c1cccc(C=O)c1
InChIInChI=1S/C27H32N5O3/c1-18-23(6-3-7-24(18)22-5-2-4-21(12-22)17-34)14-29-27-30-15-25(32-35)26(31-27)28-13-19-8-10-20(16-33)11-9-19/h2-7,12,15,17,19-20,32-33H,8-11,13-14,16H2,1H3,(H2,28,29,30,31)/q-1
InChIKeyFFUQSFBYIBFLEQ-UHFFFAOYSA-N
XLogP5.00
TPSA122.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-(oxidoamino)pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzaldehyde?
The IUPAC name of 3-[3-[[[4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-(oxidoamino)pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzaldehyde (CID 143499009) is 3-[3-[[[4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-(oxidoamino)pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzaldehyde.
What is the SMILES notation for 3-[3-[[[4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-(oxidoamino)pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzaldehyde?
The canonical SMILES for 3-[3-[[[4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-(oxidoamino)pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzaldehyde is Cc1c(CNc2ncc(N[O-])c(NCC3CCC(CO)CC3)n2)cccc1-c1cccc(C=O)c1.
What is the InChIKey of 3-[3-[[[4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-(oxidoamino)pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzaldehyde?
The InChIKey is FFUQSFBYIBFLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N5O3/c1-18-23(6-3-7-24(18)22-5-2-4-21(12-22)17-34)14-29-27-30-15-25(32-35)26(31-27)28-13-19-8-10-20(16-33)11-9-19/h2-7,12,15,17,19-20,32-33H,8-11,13-14,16H2,1H3,(H2,28,29,30,31)/q-1.
What are the key properties of 3-[3-[[[4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-(oxidoamino)pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzaldehyde?
3-[3-[[[4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-(oxidoamino)pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzaldehyde has a molecular weight of 474.59 g/mol, XLogP of 5.00, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-(oxidoamino)pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzaldehyde is sourced from PubChem (CID 143499009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).