benzyl 2,4-diamino-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate

C18H18N6O2 — CID 11783065

IUPACbenzyl 2,4-diamino-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate
SMILESNc1nc(N)c2cc3c(nc2n1)CCN(C(=O)OCc1ccccc1)C3
InChIInChI=1S/C18H18N6O2/c19-15-13-8-12-9-24(18(25)26-10-11-4-2-1-3-5-11)7-6-14(12)21-16(13)23-17(20)22-15/h1-5,8H,6-7,9-10H2,(H4,19,20,21,22,23)
InChIKeyKNMOJBKUTVKLMX-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.88
Rot. Bonds2

About benzyl 2,4-diamino-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate

benzyl 2,4-diamino-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate (PubChem CID 11783065) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is benzyl 2,4-diamino-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate.

Molecular Properties

Compound Namebenzyl 2,4-diamino-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate
PubChem CID11783065
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Namebenzyl 2,4-diamino-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate
SMILESNc1nc(N)c2cc3c(nc2n1)CCN(C(=O)OCc1ccccc1)C3
InChIInChI=1S/C18H18N6O2/c19-15-13-8-12-9-24(18(25)26-10-11-4-2-1-3-5-11)7-6-14(12)21-16(13)23-17(20)22-15/h1-5,8H,6-7,9-10H2,(H4,19,20,21,22,23)
InChIKeyKNMOJBKUTVKLMX-UHFFFAOYSA-N
XLogP1.88
TPSA120.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,4-diamino-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate?
The IUPAC name of benzyl 2,4-diamino-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate (CID 11783065) is benzyl 2,4-diamino-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate.
What is the SMILES notation for benzyl 2,4-diamino-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate?
The canonical SMILES for benzyl 2,4-diamino-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate is Nc1nc(N)c2cc3c(nc2n1)CCN(C(=O)OCc1ccccc1)C3.
What is the InChIKey of benzyl 2,4-diamino-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate?
The InChIKey is KNMOJBKUTVKLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c19-15-13-8-12-9-24(18(25)26-10-11-4-2-1-3-5-11)7-6-14(12)21-16(13)23-17(20)22-15/h1-5,8H,6-7,9-10H2,(H4,19,20,21,22,23).
What are the key properties of benzyl 2,4-diamino-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate?
benzyl 2,4-diamino-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate has a molecular weight of 350.38 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,4-diamino-8,9-dihydro-6H-pyrimido[4,5-b][1,6]naphthyridine-7-carboxylate is sourced from PubChem (CID 11783065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).