benzyl 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl carbonate

C21H21ClN4O3 — CID 10476801

IUPACbenzyl 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl carbonate
SMILESNc1nc(N)c(-c2cccc(Cl)c2)c(CCCOC(=O)OCc2ccccc2)n1
InChIInChI=1S/C21H21ClN4O3/c22-16-9-4-8-15(12-16)18-17(25-20(24)26-19(18)23)10-5-11-28-21(27)29-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H4,23,24,25,26)
InChIKeyJRNLGRIRDACEEA-UHFFFAOYSA-N
MW412.88 g/mol
LogP4.25
Rot. Bonds7

About benzyl 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl carbonate

benzyl 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl carbonate (PubChem CID 10476801) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is benzyl 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl carbonate.

Molecular Properties

Compound Namebenzyl 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl carbonate
PubChem CID10476801
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Namebenzyl 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl carbonate
SMILESNc1nc(N)c(-c2cccc(Cl)c2)c(CCCOC(=O)OCc2ccccc2)n1
InChIInChI=1S/C21H21ClN4O3/c22-16-9-4-8-15(12-16)18-17(25-20(24)26-19(18)23)10-5-11-28-21(27)29-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H4,23,24,25,26)
InChIKeyJRNLGRIRDACEEA-UHFFFAOYSA-N
XLogP4.25
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-Chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine
CID 10927461
3-(2,6-Diamino-5-(3-chlorophenyl)pyrimidin-4-yl)propyl benzoate
CID 11463215
5-(3-Chlorophenyl)-6-(5-phenoxypentyl)pyrimidine-2,4-diamine;hydrochloride
CID 155512559
5-(3-Chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine;hydrochloride
CID 155550798
5-(3-Chlorophenyl)-6-(3-(4-methoxyphenyl)propyl)pyrimidine-2,4-diamine
CID 10090457
3-(2,6-Diamino-5-(3-chlorophenyl)pyrimidin-4-yl)propyl acetate
CID 11290186
2,4-Diamino-5-(3,4-dichlorophenyl)-6-methoxymethyl pyrimidine
CID 19705129
5-(4-Chlorophenyl)-6-(1,1-dimethoxyethyl)pyrimidine-2,4-diamine
CID 68137178
5-(3-Chlorophenyl)-6-(ethoxymethyl)pyrimidine-2,4-diamine
CID 309417
5-(4-Chlorophenyl)-6-(1,1-diethoxyethyl)pyrimidine-2,4-diamine
CID 90677855
5-(3-Chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine
CID 145704639
5-(3,4-Dichlorophenyl)-6-(ethoxymethyl)pyrimidine-2,4-diamine
CID 271586

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl carbonate?
The IUPAC name of benzyl 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl carbonate (CID 10476801) is benzyl 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl carbonate.
What is the SMILES notation for benzyl 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl carbonate?
The canonical SMILES for benzyl 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl carbonate is Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOC(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl carbonate?
The InChIKey is JRNLGRIRDACEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c22-16-9-4-8-15(12-16)18-17(25-20(24)26-19(18)23)10-5-11-28-21(27)29-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H4,23,24,25,26).
What are the key properties of benzyl 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl carbonate?
benzyl 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl carbonate has a molecular weight of 412.88 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl carbonate is sourced from PubChem (CID 10476801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).