2-morpholin-4-ylethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate

C25H37N5O3 — CID 42613236

IUPAC2-morpholin-4-ylethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCN2CCOCC2)cc1
InChIInChI=1S/C25H37N5O3/c1-3-4-5-10-27-24-22(19(2)28-25(26)29-24)17-20-6-8-21(9-7-20)18-23(31)33-16-13-30-11-14-32-15-12-30/h6-9H,3-5,10-18H2,1-2H3,(H3,26,27,28,29)
InChIKeyWAMNTNBSTRCWKC-UHFFFAOYSA-N
MW455.60 g/mol
LogP2.98
Rot. Bonds12

About 2-morpholin-4-ylethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate

2-morpholin-4-ylethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate (PubChem CID 42613236) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
PubChem CID42613236
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC Name2-morpholin-4-ylethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCN2CCOCC2)cc1
InChIInChI=1S/C25H37N5O3/c1-3-4-5-10-27-24-22(19(2)28-25(26)29-24)17-20-6-8-21(9-7-20)18-23(31)33-16-13-30-11-14-32-15-12-30/h6-9H,3-5,10-18H2,1-2H3,(H3,26,27,28,29)
InChIKeyWAMNTNBSTRCWKC-UHFFFAOYSA-N
XLogP2.98
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-morpholin-4-ylethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The IUPAC name of 2-morpholin-4-ylethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate (CID 42613236) is 2-morpholin-4-ylethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate.
What is the SMILES notation for 2-morpholin-4-ylethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The canonical SMILES for 2-morpholin-4-ylethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate is CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCN2CCOCC2)cc1.
What is the InChIKey of 2-morpholin-4-ylethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The InChIKey is WAMNTNBSTRCWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-3-4-5-10-27-24-22(19(2)28-25(26)29-24)17-20-6-8-21(9-7-20)18-23(31)33-16-13-30-11-14-32-15-12-30/h6-9H,3-5,10-18H2,1-2H3,(H3,26,27,28,29).
What are the key properties of 2-morpholin-4-ylethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
2-morpholin-4-ylethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate has a molecular weight of 455.60 g/mol, XLogP of 2.98, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate is sourced from PubChem (CID 42613236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).