methyl 2-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-methylbutanoate

C13H22N6O2 — CID 80791113

IUPACmethyl 2-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nc(N)nc(N2CCCC2)n1)C(C)C
InChIInChI=1S/C13H22N6O2/c1-8(2)9(10(20)21-3)15-12-16-11(14)17-13(18-12)19-6-4-5-7-19/h8-9H,4-7H2,1-3H3,(H3,14,15,16,17,18)
InChIKeyLSMXSJJNXAJFSR-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.66
Rot. Bonds5

About methyl 2-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-methylbutanoate

methyl 2-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-methylbutanoate (PubChem CID 80791113) has the molecular formula C13H22N6O2 and a molecular weight of 294.36 g/mol. Its IUPAC name is methyl 2-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-methylbutanoate
PubChem CID80791113
Molecular FormulaC13H22N6O2
Molecular Weight294.36 g/mol
Exact Mass294.18
IUPAC Namemethyl 2-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nc(N)nc(N2CCCC2)n1)C(C)C
InChIInChI=1S/C13H22N6O2/c1-8(2)9(10(20)21-3)15-12-16-11(14)17-13(18-12)19-6-4-5-7-19/h8-9H,4-7H2,1-3H3,(H3,14,15,16,17,18)
InChIKeyLSMXSJJNXAJFSR-UHFFFAOYSA-N
XLogP0.66
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-methylbutanoate 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

2-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-N,N-dimethylpropanamide
CID 80803085
2-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]-N-methylpropanamide
CID 80804171
methyl 3-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]propanoate
CID 80798765
3-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]butan-1-ol
CID 83180133
4-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]pentan-1-ol
CID 80852828
N-propan-2-yl-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 623866
6-piperidin-1-yl-2-N-(2-propan-2-yloxyethyl)-1,3,5-triazine-2,4-diamine
CID 104767021
2-N-(4-methylhexan-2-yl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80829230
1-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]-3-methoxypropan-2-ol
CID 80835362
2-N-(2-methylpropyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80769665
2-N-(2-methoxy-2-methylpropyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 104767252
4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1-methoxybutan-2-ol
CID 106248707

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-methylbutanoate (CID 80791113) is methyl 2-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-methylbutanoate is COC(=O)C(Nc1nc(N)nc(N2CCCC2)n1)C(C)C.
What is the InChIKey of methyl 2-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-methylbutanoate?
The InChIKey is LSMXSJJNXAJFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2/c1-8(2)9(10(20)21-3)15-12-16-11(14)17-13(18-12)19-6-4-5-7-19/h8-9H,4-7H2,1-3H3,(H3,14,15,16,17,18).
What are the key properties of methyl 2-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-methylbutanoate?
methyl 2-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-methylbutanoate has a molecular weight of 294.36 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 80791113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).