tert-butyl (6R)-6-methyl-3-[4-(methylamino)-4-oxobutyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C21H35N5O4 — CID 166985948

IUPACtert-butyl (6R)-6-methyl-3-[4-(methylamino)-4-oxobutyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCNC(=O)CCCn1c(NC(C)C)nc2c(c1=O)C[C@@H](C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H35N5O4/c1-13(2)23-19-24-16-12-26(20(29)30-21(4,5)6)14(3)11-15(16)18(28)25(19)10-8-9-17(27)22-7/h13-14H,8-12H2,1-7H3,(H,22,27)(H,23,24)/t14-/m1/s1
InChIKeyYNXCMYDSZZVCKR-CQSZACIVSA-N
MW421.54 g/mol
LogP2.27
Rot. Bonds6

About tert-butyl (6R)-6-methyl-3-[4-(methylamino)-4-oxobutyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl (6R)-6-methyl-3-[4-(methylamino)-4-oxobutyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 166985948) has the molecular formula C21H35N5O4 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl (6R)-6-methyl-3-[4-(methylamino)-4-oxobutyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-6-methyl-3-[4-(methylamino)-4-oxobutyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID166985948
Molecular FormulaC21H35N5O4
Molecular Weight421.54 g/mol
Exact Mass421.27
IUPAC Nametert-butyl (6R)-6-methyl-3-[4-(methylamino)-4-oxobutyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCNC(=O)CCCn1c(NC(C)C)nc2c(c1=O)C[C@@H](C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H35N5O4/c1-13(2)23-19-24-16-12-26(20(29)30-21(4,5)6)14(3)11-15(16)18(28)25(19)10-8-9-17(27)22-7/h13-14H,8-12H2,1-7H3,(H,22,27)(H,23,24)/t14-/m1/s1
InChIKeyYNXCMYDSZZVCKR-CQSZACIVSA-N
XLogP2.27
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (6R)-6-methyl-3-[4-(methylamino)-4-oxobutyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-6-methyl-3-[4-(methylamino)-4-oxobutyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl (6R)-6-methyl-3-[4-(methylamino)-4-oxobutyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 166985948) is tert-butyl (6R)-6-methyl-3-[4-(methylamino)-4-oxobutyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl (6R)-6-methyl-3-[4-(methylamino)-4-oxobutyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl (6R)-6-methyl-3-[4-(methylamino)-4-oxobutyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CNC(=O)CCCn1c(NC(C)C)nc2c(c1=O)C[C@@H](C)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl (6R)-6-methyl-3-[4-(methylamino)-4-oxobutyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is YNXCMYDSZZVCKR-CQSZACIVSA-N. The full InChI is InChI=1S/C21H35N5O4/c1-13(2)23-19-24-16-12-26(20(29)30-21(4,5)6)14(3)11-15(16)18(28)25(19)10-8-9-17(27)22-7/h13-14H,8-12H2,1-7H3,(H,22,27)(H,23,24)/t14-/m1/s1.
What are the key properties of tert-butyl (6R)-6-methyl-3-[4-(methylamino)-4-oxobutyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl (6R)-6-methyl-3-[4-(methylamino)-4-oxobutyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-6-methyl-3-[4-(methylamino)-4-oxobutyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 166985948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).