tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C21H33N5O4 — CID 146223753

IUPACtert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CN(c2ncc3c(n2)CCN(C(=O)OC(C)(C)C)C3)CCN1
InChIInChI=1S/C21H33N5O4/c1-20(2,3)29-17(27)16-13-25(10-8-22-16)18-23-11-14-12-26(9-7-15(14)24-18)19(28)30-21(4,5)6/h11,16,22H,7-10,12-13H2,1-6H3/t16-/m1/s1
InChIKeyIVUDJZBTXBZYAV-MRXNPFEDSA-N
MW419.53 g/mol
LogP1.89
Rot. Bonds2

About tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 146223753) has the molecular formula C21H33N5O4 and a molecular weight of 419.53 g/mol. Its IUPAC name is tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID146223753
Molecular FormulaC21H33N5O4
Molecular Weight419.53 g/mol
Exact Mass419.25
IUPAC Nametert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CN(c2ncc3c(n2)CCN(C(=O)OC(C)(C)C)C3)CCN1
InChIInChI=1S/C21H33N5O4/c1-20(2,3)29-17(27)16-13-25(10-8-22-16)18-23-11-14-12-26(9-7-15(14)24-18)19(28)30-21(4,5)6/h11,16,22H,7-10,12-13H2,1-6H3/t16-/m1/s1
InChIKeyIVUDJZBTXBZYAV-MRXNPFEDSA-N
XLogP1.89
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 146223753) is tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)[C@H]1CN(c2ncc3c(n2)CCN(C(=O)OC(C)(C)C)C3)CCN1.
What is the InChIKey of tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is IVUDJZBTXBZYAV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H33N5O4/c1-20(2,3)29-17(27)16-13-25(10-8-22-16)18-23-11-14-12-26(9-7-15(14)24-18)19(28)30-21(4,5)6/h11,16,22H,7-10,12-13H2,1-6H3/t16-/m1/s1.
What are the key properties of tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 419.53 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 146223753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).