4-[[[4-(benzylamino)-6-(4-ethoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide

C27H33N5O2 — CID 118724813

IUPAC4-[[[4-(benzylamino)-6-(4-ethoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESCCOc1ccc(-c2cc(NCc3ccccc3)nc(NCC3CCC(C(N)=O)CC3)n2)cc1
InChIInChI=1S/C27H33N5O2/c1-2-34-23-14-12-21(13-15-23)24-16-25(29-17-19-6-4-3-5-7-19)32-27(31-24)30-18-20-8-10-22(11-9-20)26(28)33/h3-7,12-16,20,22H,2,8-11,17-18H2,1H3,(H2,28,33)(H2,29,30,31,32)
InChIKeyMJAIJUWZMLMFNR-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.86
Rot. Bonds10

About 4-[[[4-(benzylamino)-6-(4-ethoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide

4-[[[4-(benzylamino)-6-(4-ethoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide (PubChem CID 118724813) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 4-[[[4-(benzylamino)-6-(4-ethoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[[4-(benzylamino)-6-(4-ethoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
PubChem CID118724813
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name4-[[[4-(benzylamino)-6-(4-ethoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESCCOc1ccc(-c2cc(NCc3ccccc3)nc(NCC3CCC(C(N)=O)CC3)n2)cc1
InChIInChI=1S/C27H33N5O2/c1-2-34-23-14-12-21(13-15-23)24-16-25(29-17-19-6-4-3-5-7-19)32-27(31-24)30-18-20-8-10-22(11-9-20)26(28)33/h3-7,12-16,20,22H,2,8-11,17-18H2,1H3,(H2,28,33)(H2,29,30,31,32)
InChIKeyMJAIJUWZMLMFNR-UHFFFAOYSA-N
XLogP4.86
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(benzylamino)-6-(4-ethoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[[4-(benzylamino)-6-(4-ethoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide (CID 118724813) is 4-[[[4-(benzylamino)-6-(4-ethoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[[4-(benzylamino)-6-(4-ethoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[[4-(benzylamino)-6-(4-ethoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide is CCOc1ccc(-c2cc(NCc3ccccc3)nc(NCC3CCC(C(N)=O)CC3)n2)cc1.
What is the InChIKey of 4-[[[4-(benzylamino)-6-(4-ethoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The InChIKey is MJAIJUWZMLMFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-2-34-23-14-12-21(13-15-23)24-16-25(29-17-19-6-4-3-5-7-19)32-27(31-24)30-18-20-8-10-22(11-9-20)26(28)33/h3-7,12-16,20,22H,2,8-11,17-18H2,1H3,(H2,28,33)(H2,29,30,31,32).
What are the key properties of 4-[[[4-(benzylamino)-6-(4-ethoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
4-[[[4-(benzylamino)-6-(4-ethoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(benzylamino)-6-(4-ethoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118724813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).