methyl 4-(benzylamino)-6-chloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylate

C17H19ClN4O2 — CID 101482366

IUPACmethyl 4-(benzylamino)-6-chloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(Cl)nc(N2CCCC2)nc1NCc1ccccc1
InChIInChI=1S/C17H19ClN4O2/c1-24-16(23)13-14(18)20-17(22-9-5-6-10-22)21-15(13)19-11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,19,20,21)
InChIKeyREANNQDIAULJTP-UHFFFAOYSA-N
MW346.82 g/mol
LogP3.13
Rot. Bonds5

About methyl 4-(benzylamino)-6-chloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylate

methyl 4-(benzylamino)-6-chloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylate (PubChem CID 101482366) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is methyl 4-(benzylamino)-6-chloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(benzylamino)-6-chloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylate
PubChem CID101482366
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Namemethyl 4-(benzylamino)-6-chloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(Cl)nc(N2CCCC2)nc1NCc1ccccc1
InChIInChI=1S/C17H19ClN4O2/c1-24-16(23)13-14(18)20-17(22-9-5-6-10-22)21-15(13)19-11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,19,20,21)
InChIKeyREANNQDIAULJTP-UHFFFAOYSA-N
XLogP3.13
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-benzyl-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80771043
4-[[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid
CID 91960995
2-[4-[4-(benzylamino)quinazolin-2-yl]-1,4-diazepan-1-yl]acetamide
CID 166243447
1-[4-[4-(benzylamino)quinazolin-2-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 25144877
[4-[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 44523465
methyl (2S)-1-[4-(benzylamino)quinazolin-2-yl]pyrrolidine-2-carboxylate
CID 140558382
N-[[4-(dimethylamino)phenyl]methyl]-2-piperidin-1-ylquinazolin-4-amine
CID 68721936
methyl 6-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxylate
CID 87349798
tert-butyl 4-(benzylamino)-2-chloro-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate
CID 118239452
methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate
CID 87562356
ethyl (3S)-1-[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperidine-3-carboxylate
CID 8547425
methyl 4-[(4-methoxy-3-methylphenyl)methylamino]-2-piperazin-1-yl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxylate
CID 142094847

Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzylamino)-6-chloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(benzylamino)-6-chloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylate (CID 101482366) is methyl 4-(benzylamino)-6-chloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(benzylamino)-6-chloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(benzylamino)-6-chloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylate is COC(=O)c1c(Cl)nc(N2CCCC2)nc1NCc1ccccc1.
What is the InChIKey of methyl 4-(benzylamino)-6-chloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylate?
The InChIKey is REANNQDIAULJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-24-16(23)13-14(18)20-17(22-9-5-6-10-22)21-15(13)19-11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,19,20,21).
What are the key properties of methyl 4-(benzylamino)-6-chloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylate?
methyl 4-(benzylamino)-6-chloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylate has a molecular weight of 346.82 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzylamino)-6-chloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 101482366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).