ethyl 2-[1-[3-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]propyl]piperidin-3-yl]acetate

C23H40N6O4 — CID 143428543

IUPACethyl 2-[1-[3-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]propyl]piperidin-3-yl]acetate
SMILESC=Nc1c(N)nc(OCCCC)nc1N(CCCN1CCCC(CC(=O)OCC)C1)COC
InChIInChI=1S/C23H40N6O4/c1-5-7-14-33-23-26-21(24)20(25-3)22(27-23)29(17-31-4)13-9-12-28-11-8-10-18(16-28)15-19(30)32-6-2/h18H,3,5-17H2,1-2,4H3,(H2,24,26,27)
InChIKeyWGQCWWLFDFNSSH-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.04
Rot. Bonds15

About ethyl 2-[1-[3-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]propyl]piperidin-3-yl]acetate

ethyl 2-[1-[3-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]propyl]piperidin-3-yl]acetate (PubChem CID 143428543) has the molecular formula C23H40N6O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is ethyl 2-[1-[3-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]propyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[3-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]propyl]piperidin-3-yl]acetate
PubChem CID143428543
Molecular FormulaC23H40N6O4
Molecular Weight464.61 g/mol
Exact Mass464.31
IUPAC Nameethyl 2-[1-[3-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]propyl]piperidin-3-yl]acetate
SMILESC=Nc1c(N)nc(OCCCC)nc1N(CCCN1CCCC(CC(=O)OCC)C1)COC
InChIInChI=1S/C23H40N6O4/c1-5-7-14-33-23-26-21(24)20(25-3)22(27-23)29(17-31-4)13-9-12-28-11-8-10-18(16-28)15-19(30)32-6-2/h18H,3,5-17H2,1-2,4H3,(H2,24,26,27)
InChIKeyWGQCWWLFDFNSSH-UHFFFAOYSA-N
XLogP3.04
TPSA115.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-[[2-[4-[7-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]heptyl]piperazin-1-yl]ethyl-methylamino]methyl]phenyl]acetate
CID 143428621
methyl 2-[2-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(chloromethyl)amino]methyl]morpholin-4-yl]acetate
CID 143428506
4-amino-2-butoxy-7-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 149158016
2-[3-[2-(6-amino-2-butoxy-7,8-dihydropurin-9-yl)ethyl]piperidin-1-yl]ethanol
CID 67367458
2-(1-decylpiperidin-3-yl)acetic acid
CID 62689590
6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 53355055
2-[1-[2-(4-methoxyphenoxy)ethyl]piperidin-3-yl]acetic acid
CID 62689445
6-amino-2-butoxy-9-[4-[1-(cyclopentylmethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 67183581
3-[[5-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(bromomethyl)amino]methyl]-2-pyridinyl]oxy]propan-1-ol
CID 143428449
6-amino-2-butoxy-9-[2-[1-(2-cyclohexylethyl)piperidin-3-yl]ethyl]-7H-purin-8-one
CID 67233837
(1-butylpiperidin-3-yl)methyl 4-aminobenzoate
CID 24842710
4-amino-7-[3-(azepan-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082098

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[3-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]propyl]piperidin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[3-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]propyl]piperidin-3-yl]acetate (CID 143428543) is ethyl 2-[1-[3-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]propyl]piperidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[3-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]propyl]piperidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[3-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]propyl]piperidin-3-yl]acetate is C=Nc1c(N)nc(OCCCC)nc1N(CCCN1CCCC(CC(=O)OCC)C1)COC.
What is the InChIKey of ethyl 2-[1-[3-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]propyl]piperidin-3-yl]acetate?
The InChIKey is WGQCWWLFDFNSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O4/c1-5-7-14-33-23-26-21(24)20(25-3)22(27-23)29(17-31-4)13-9-12-28-11-8-10-18(16-28)15-19(30)32-6-2/h18H,3,5-17H2,1-2,4H3,(H2,24,26,27).
What are the key properties of ethyl 2-[1-[3-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]propyl]piperidin-3-yl]acetate?
ethyl 2-[1-[3-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]propyl]piperidin-3-yl]acetate has a molecular weight of 464.61 g/mol, XLogP of 3.04, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[3-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]propyl]piperidin-3-yl]acetate is sourced from PubChem (CID 143428543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).