tert-butyl 2-(2-aminopyrimidin-5-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C21H29N7O3 — CID 59239541

IUPACtert-butyl 2-(2-aminopyrimidin-5-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)nc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H29N7O3/c1-13-12-30-8-7-28(13)18-15-5-6-27(20(29)31-21(2,3)4)11-16(15)25-17(26-18)14-9-23-19(22)24-10-14/h9-10,13H,5-8,11-12H2,1-4H3,(H2,22,23,24)/t13-/m0/s1
InChIKeyQFOFFCNUACPNKZ-ZDUSSCGKSA-N
MW427.51 g/mol
LogP2.03
Rot. Bonds2

About tert-butyl 2-(2-aminopyrimidin-5-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-(2-aminopyrimidin-5-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59239541) has the molecular formula C21H29N7O3 and a molecular weight of 427.51 g/mol. Its IUPAC name is tert-butyl 2-(2-aminopyrimidin-5-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-aminopyrimidin-5-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID59239541
Molecular FormulaC21H29N7O3
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC Nametert-butyl 2-(2-aminopyrimidin-5-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)nc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H29N7O3/c1-13-12-30-8-7-28(13)18-15-5-6-27(20(29)31-21(2,3)4)11-16(15)25-17(26-18)14-9-23-19(22)24-10-14/h9-10,13H,5-8,11-12H2,1-4H3,(H2,22,23,24)/t13-/m0/s1
InChIKeyQFOFFCNUACPNKZ-ZDUSSCGKSA-N
XLogP2.03
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-aminopyrimidin-5-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-(2-aminopyrimidin-5-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59239541) is tert-butyl 2-(2-aminopyrimidin-5-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-aminopyrimidin-5-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-(2-aminopyrimidin-5-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)nc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-(2-aminopyrimidin-5-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is QFOFFCNUACPNKZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H29N7O3/c1-13-12-30-8-7-28(13)18-15-5-6-27(20(29)31-21(2,3)4)11-16(15)25-17(26-18)14-9-23-19(22)24-10-14/h9-10,13H,5-8,11-12H2,1-4H3,(H2,22,23,24)/t13-/m0/s1.
What are the key properties of tert-butyl 2-(2-aminopyrimidin-5-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-(2-aminopyrimidin-5-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 427.51 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-aminopyrimidin-5-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59239541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).