methyl 2-[2-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(chloromethyl)amino]methyl]morpholin-4-yl]acetate

C18H29ClN6O4 — CID 143428506

IUPACmethyl 2-[2-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(chloromethyl)amino]methyl]morpholin-4-yl]acetate
SMILESC=Nc1c(N)nc(OCCCC)nc1N(CCl)CC1CN(CC(=O)OC)CCO1
InChIInChI=1S/C18H29ClN6O4/c1-4-5-7-29-18-22-16(20)15(21-2)17(23-18)25(12-19)10-13-9-24(6-8-28-13)11-14(26)27-3/h13H,2,4-12H2,1,3H3,(H2,20,22,23)
InChIKeyKVZRUVQSAZSODB-UHFFFAOYSA-N
MW428.92 g/mol
LogP1.45
Rot. Bonds11

About methyl 2-[2-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(chloromethyl)amino]methyl]morpholin-4-yl]acetate

methyl 2-[2-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(chloromethyl)amino]methyl]morpholin-4-yl]acetate (PubChem CID 143428506) has the molecular formula C18H29ClN6O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is methyl 2-[2-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(chloromethyl)amino]methyl]morpholin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(chloromethyl)amino]methyl]morpholin-4-yl]acetate
PubChem CID143428506
Molecular FormulaC18H29ClN6O4
Molecular Weight428.92 g/mol
Exact Mass428.19
IUPAC Namemethyl 2-[2-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(chloromethyl)amino]methyl]morpholin-4-yl]acetate
SMILESC=Nc1c(N)nc(OCCCC)nc1N(CCl)CC1CN(CC(=O)OC)CCO1
InChIInChI=1S/C18H29ClN6O4/c1-4-5-7-29-18-22-16(20)15(21-2)17(23-18)25(12-19)10-13-9-24(6-8-28-13)11-14(26)27-3/h13H,2,4-12H2,1,3H3,(H2,20,22,23)
InChIKeyKVZRUVQSAZSODB-UHFFFAOYSA-N
XLogP1.45
TPSA115.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(chloromethyl)amino]methyl]morpholin-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[7-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-1,4-oxazepan-4-yl]acetate
CID 143428558
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-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]morpholin-4-yl]acetate
CID 143428500
methyl 2-[(2S)-2-[(4-bromophenoxy)methyl]morpholin-4-yl]acetate
CID 99979862
ethyl 2-[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]acetate
CID 102567699
methyl 2-[2-[(2-methoxyphenoxy)methyl]morpholin-4-yl]acetate
CID 102567692
3-[[5-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(bromomethyl)amino]methyl]-2-pyridinyl]oxy]propan-1-ol
CID 143428449
methyl 2-[(2R)-2-[(2-bromophenoxy)methyl]morpholin-4-yl]acetate
CID 99979761
methyl 2-[(2S)-2-methylmorpholin-4-yl]acetate
CID 28880549
2-[2-(aminomethyl)morpholin-4-yl]-N-butylacetamide
CID 61485522
methyl 4-[2-(aminomethyl)morpholin-4-yl]butanoate
CID 114398668
2-[(2S)-2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]acetamide
CID 99979640

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(chloromethyl)amino]methyl]morpholin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(chloromethyl)amino]methyl]morpholin-4-yl]acetate (CID 143428506) is methyl 2-[2-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(chloromethyl)amino]methyl]morpholin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(chloromethyl)amino]methyl]morpholin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(chloromethyl)amino]methyl]morpholin-4-yl]acetate is C=Nc1c(N)nc(OCCCC)nc1N(CCl)CC1CN(CC(=O)OC)CCO1.
What is the InChIKey of methyl 2-[2-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(chloromethyl)amino]methyl]morpholin-4-yl]acetate?
The InChIKey is KVZRUVQSAZSODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN6O4/c1-4-5-7-29-18-22-16(20)15(21-2)17(23-18)25(12-19)10-13-9-24(6-8-28-13)11-14(26)27-3/h13H,2,4-12H2,1,3H3,(H2,20,22,23).
What are the key properties of methyl 2-[2-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(chloromethyl)amino]methyl]morpholin-4-yl]acetate?
methyl 2-[2-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(chloromethyl)amino]methyl]morpholin-4-yl]acetate has a molecular weight of 428.92 g/mol, XLogP of 1.45, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(chloromethyl)amino]methyl]morpholin-4-yl]acetate is sourced from PubChem (CID 143428506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).