tert-butyl 2-[4-amino-6-(methoxycarbonylamino)pyrimido[4,5-b]indol-9-yl]acetate

C18H21N5O4 — CID 166518224

IUPACtert-butyl 2-[4-amino-6-(methoxycarbonylamino)pyrimido[4,5-b]indol-9-yl]acetate
SMILESCOC(=O)Nc1ccc2c(c1)c1c(N)ncnc1n2CC(=O)OC(C)(C)C
InChIInChI=1S/C18H21N5O4/c1-18(2,3)27-13(24)8-23-12-6-5-10(22-17(25)26-4)7-11(12)14-15(19)20-9-21-16(14)23/h5-7,9H,8H2,1-4H3,(H,22,25)(H2,19,20,21)
InChIKeyQIGNFSNCJPMTFA-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.69
Rot. Bonds3

About tert-butyl 2-[4-amino-6-(methoxycarbonylamino)pyrimido[4,5-b]indol-9-yl]acetate

tert-butyl 2-[4-amino-6-(methoxycarbonylamino)pyrimido[4,5-b]indol-9-yl]acetate (PubChem CID 166518224) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is tert-butyl 2-[4-amino-6-(methoxycarbonylamino)pyrimido[4,5-b]indol-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-amino-6-(methoxycarbonylamino)pyrimido[4,5-b]indol-9-yl]acetate
PubChem CID166518224
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Nametert-butyl 2-[4-amino-6-(methoxycarbonylamino)pyrimido[4,5-b]indol-9-yl]acetate
SMILESCOC(=O)Nc1ccc2c(c1)c1c(N)ncnc1n2CC(=O)OC(C)(C)C
InChIInChI=1S/C18H21N5O4/c1-18(2,3)27-13(24)8-23-12-6-5-10(22-17(25)26-4)7-11(12)14-15(19)20-9-21-16(14)23/h5-7,9H,8H2,1-4H3,(H,22,25)(H2,19,20,21)
InChIKeyQIGNFSNCJPMTFA-UHFFFAOYSA-N
XLogP2.69
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-(4-amino-6-chloropyrimido[4,5-b]indol-9-yl)acetate
CID 156876944
tert-butyl 2-(4-aminopyrimido[4,5-b]indol-9-yl)acetate
CID 156876855
tert-butyl 2-(4-amino-7-methoxy-6-methylpyrimido[4,5-b]indol-9-yl)acetate
CID 156876801
methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate
CID 156876931
tert-butyl 2-(3-amino-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetate
CID 166517846
tert-butyl 2-(4-amino-7-methylpyrimido[4,5-b]indol-9-yl)acetate
CID 166518017
4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylic acid
CID 175364083
4-(6-acetamido-4-aminopyrimido[4,5-b]indol-9-yl)-3,3-dimethylbutanoic acid
CID 175364082
(2,3,4,5,6-pentafluorophenyl) 2-[4-amino-6-(trifluoromethyl)pyrimido[4,5-b]indol-9-yl]acetate
CID 156877098
2-(4-amino-6-phenylpyrimido[4,5-b]indol-9-yl)acetic acid
CID 156876796
tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)phenyl]carbamate
CID 86691212
tert-butyl N-[4-(4-aminoquinazolin-6-yl)phenyl]carbamate
CID 72705111

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-amino-6-(methoxycarbonylamino)pyrimido[4,5-b]indol-9-yl]acetate?
The IUPAC name of tert-butyl 2-[4-amino-6-(methoxycarbonylamino)pyrimido[4,5-b]indol-9-yl]acetate (CID 166518224) is tert-butyl 2-[4-amino-6-(methoxycarbonylamino)pyrimido[4,5-b]indol-9-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-amino-6-(methoxycarbonylamino)pyrimido[4,5-b]indol-9-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-amino-6-(methoxycarbonylamino)pyrimido[4,5-b]indol-9-yl]acetate is COC(=O)Nc1ccc2c(c1)c1c(N)ncnc1n2CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-amino-6-(methoxycarbonylamino)pyrimido[4,5-b]indol-9-yl]acetate?
The InChIKey is QIGNFSNCJPMTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-18(2,3)27-13(24)8-23-12-6-5-10(22-17(25)26-4)7-11(12)14-15(19)20-9-21-16(14)23/h5-7,9H,8H2,1-4H3,(H,22,25)(H2,19,20,21).
What are the key properties of tert-butyl 2-[4-amino-6-(methoxycarbonylamino)pyrimido[4,5-b]indol-9-yl]acetate?
tert-butyl 2-[4-amino-6-(methoxycarbonylamino)pyrimido[4,5-b]indol-9-yl]acetate has a molecular weight of 371.40 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-amino-6-(methoxycarbonylamino)pyrimido[4,5-b]indol-9-yl]acetate is sourced from PubChem (CID 166518224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).