tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C18H22N4O2 — CID 162717435

IUPACtert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(NCc3ccccc3)nc2C1
InChIInChI=1S/C18H22N4O2/c1-18(2,3)24-17(23)22-11-14-10-20-16(21-15(14)12-22)19-9-13-7-5-4-6-8-13/h4-8,10H,9,11-12H2,1-3H3,(H,19,20,21)
InChIKeyKUICSNODNJOISS-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.34
Rot. Bonds3

About tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 162717435) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID162717435
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Nametert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(NCc3ccccc3)nc2C1
InChIInChI=1S/C18H22N4O2/c1-18(2,3)24-17(23)22-11-14-10-20-16(21-15(14)12-22)19-9-13-7-5-4-6-8-13/h4-8,10H,9,11-12H2,1-3H3,(H,19,20,21)
InChIKeyKUICSNODNJOISS-UHFFFAOYSA-N
XLogP3.34
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 130845519
tert-butyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162717440
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
tert-butyl 4-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172613733
tert-butyl 2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59569432
tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 67065842
tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 97103129
[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfinate
CID 174481911
tert-butyl 2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 170324719
tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 137495556
tert-butyl 2-[3-(morpholin-4-ylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 170324699
tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate
CID 91293938

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 162717435) is tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2cnc(NCc3ccccc3)nc2C1.
What is the InChIKey of tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is KUICSNODNJOISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-18(2,3)24-17(23)22-11-14-10-20-16(21-15(14)12-22)19-9-13-7-5-4-6-8-13/h4-8,10H,9,11-12H2,1-3H3,(H,19,20,21).
What are the key properties of tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 162717435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).