tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C14H23N5O2 — CID 144890974

IUPACtert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2c(c(NCN)n1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C14H23N5O2/c1-9-17-11-5-6-19(13(20)21-14(2,3)4)7-10(11)12(18-9)16-8-15/h5-8,15H2,1-4H3,(H,16,17,18)
InChIKeyPIZOQACMGWUWAX-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.41
Rot. Bonds2

About tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 144890974) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID144890974
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Nametert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2c(c(NCN)n1)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C14H23N5O2/c1-9-17-11-5-6-19(13(20)21-14(2,3)4)7-10(11)12(18-9)16-8-15/h5-8,15H2,1-4H3,(H,16,17,18)
InChIKeyPIZOQACMGWUWAX-UHFFFAOYSA-N
XLogP1.41
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-ethenyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 172595016
tert-butyl 2-methyl-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 172584035
tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 161113492
tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142062310
tert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 167536503
5-O-tert-butyl 2-O-ethyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxylate
CID 45489909
tert-butyl 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-6-carboxylate
CID 131168226
tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate;ethane
CID 144973709
tert-butyl 6-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;ethane
CID 145066707
1-[4-[[(2S)-2-hydroxy-3-methoxypropyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 95144045
tert-butyl 1-ethyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;ethane
CID 171530601
tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 130120542

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 144890974) is tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is Cc1nc2c(c(NCN)n1)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is PIZOQACMGWUWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-9-17-11-5-6-19(13(20)21-14(2,3)4)7-10(11)12(18-9)16-8-15/h5-8,15H2,1-4H3,(H,16,17,18).
What are the key properties of tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 144890974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).