8-amino-6-butoxy-3-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one

C20H29N7O3 — CID 164596630

IUPAC8-amino-6-butoxy-3-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
SMILESCCCCOc1nc(N)c2c(n1)CN(Cc1ccc(OCCN(C)C)nc1)C(=O)N2
InChIInChI=1S/C20H29N7O3/c1-4-5-9-30-19-23-15-13-27(20(28)24-17(15)18(21)25-19)12-14-6-7-16(22-11-14)29-10-8-26(2)3/h6-7,11H,4-5,8-10,12-13H2,1-3H3,(H,24,28)(H2,21,23,25)
InChIKeyUMJQOMBINWFLEK-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.12
Rot. Bonds10

About 8-amino-6-butoxy-3-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one

8-amino-6-butoxy-3-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one (PubChem CID 164596630) has the molecular formula C20H29N7O3 and a molecular weight of 415.50 g/mol. Its IUPAC name is 8-amino-6-butoxy-3-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one.

Molecular Properties

Compound Name8-amino-6-butoxy-3-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
PubChem CID164596630
Molecular FormulaC20H29N7O3
Molecular Weight415.50 g/mol
Exact Mass415.23
IUPAC Name8-amino-6-butoxy-3-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
SMILESCCCCOc1nc(N)c2c(n1)CN(Cc1ccc(OCCN(C)C)nc1)C(=O)N2
InChIInChI=1S/C20H29N7O3/c1-4-5-9-30-19-23-15-13-27(20(28)24-17(15)18(21)25-19)12-14-6-7-16(22-11-14)29-10-8-26(2)3/h6-7,11H,4-5,8-10,12-13H2,1-3H3,(H,24,28)(H2,21,23,25)
InChIKeyUMJQOMBINWFLEK-UHFFFAOYSA-N
XLogP2.12
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-amino-6-butoxy-3-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The IUPAC name of 8-amino-6-butoxy-3-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one (CID 164596630) is 8-amino-6-butoxy-3-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one.
What is the SMILES notation for 8-amino-6-butoxy-3-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The canonical SMILES for 8-amino-6-butoxy-3-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one is CCCCOc1nc(N)c2c(n1)CN(Cc1ccc(OCCN(C)C)nc1)C(=O)N2.
What is the InChIKey of 8-amino-6-butoxy-3-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
The InChIKey is UMJQOMBINWFLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O3/c1-4-5-9-30-19-23-15-13-27(20(28)24-17(15)18(21)25-19)12-14-6-7-16(22-11-14)29-10-8-26(2)3/h6-7,11H,4-5,8-10,12-13H2,1-3H3,(H,24,28)(H2,21,23,25).
What are the key properties of 8-amino-6-butoxy-3-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one?
8-amino-6-butoxy-3-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one has a molecular weight of 415.50 g/mol, XLogP of 2.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-6-butoxy-3-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one is sourced from PubChem (CID 164596630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).