methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]-2-piperidin-4-ylacetate

C25H37N5O2 — CID 142784940

IUPACmethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]-2-piperidin-4-ylacetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(C(C(=O)OC)C2CCNCC2)cc1
InChIInChI=1S/C25H37N5O2/c1-4-5-6-13-28-23-21(17(2)29-25(26)30-23)16-18-7-9-19(10-8-18)22(24(31)32-3)20-11-14-27-15-12-20/h7-10,20,22,27H,4-6,11-16H2,1-3H3,(H3,26,28,29,30)
InChIKeyYSFFVILZPYZGCB-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.82
Rot. Bonds10

About methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]-2-piperidin-4-ylacetate

methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]-2-piperidin-4-ylacetate (PubChem CID 142784940) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]-2-piperidin-4-ylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]-2-piperidin-4-ylacetate
PubChem CID142784940
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Namemethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]-2-piperidin-4-ylacetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(C(C(=O)OC)C2CCNCC2)cc1
InChIInChI=1S/C25H37N5O2/c1-4-5-6-13-28-23-21(17(2)29-25(26)30-23)16-18-7-9-19(10-8-18)22(24(31)32-3)20-11-14-27-15-12-20/h7-10,20,22,27H,4-6,11-16H2,1-3H3,(H3,26,28,29,30)
InChIKeyYSFFVILZPYZGCB-UHFFFAOYSA-N
XLogP3.82
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]-2-piperidin-4-ylacetate?
The IUPAC name of methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]-2-piperidin-4-ylacetate (CID 142784940) is methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]-2-piperidin-4-ylacetate.
What is the SMILES notation for methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]-2-piperidin-4-ylacetate?
The canonical SMILES for methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]-2-piperidin-4-ylacetate is CCCCCNc1nc(N)nc(C)c1Cc1ccc(C(C(=O)OC)C2CCNCC2)cc1.
What is the InChIKey of methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]-2-piperidin-4-ylacetate?
The InChIKey is YSFFVILZPYZGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-4-5-6-13-28-23-21(17(2)29-25(26)30-23)16-18-7-9-19(10-8-18)22(24(31)32-3)20-11-14-27-15-12-20/h7-10,20,22,27H,4-6,11-16H2,1-3H3,(H3,26,28,29,30).
What are the key properties of methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]-2-piperidin-4-ylacetate?
methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]-2-piperidin-4-ylacetate has a molecular weight of 439.60 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]-2-piperidin-4-ylacetate is sourced from PubChem (CID 142784940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).