2-amino-4-chloro-8-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one

C19H24Cl2N6O4 — CID 45268063

IUPAC2-amino-4-chloro-8-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one
SMILESCOc1nc(CN2CC(=O)N(CC(C)C)c3c(Cl)nc(N)nc32)c(Cl)c(OC)c1OC
InChIInChI=1S/C19H24Cl2N6O4/c1-9(2)6-27-11(28)8-26(17-13(27)16(21)24-19(22)25-17)7-10-12(20)14(29-3)15(30-4)18(23-10)31-5/h9H,6-8H2,1-5H3,(H2,22,24,25)
InChIKeyNQDBHJTXXGXZGC-UHFFFAOYSA-N
MW471.35 g/mol
LogP2.80
Rot. Bonds7

About 2-amino-4-chloro-8-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one

2-amino-4-chloro-8-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one (PubChem CID 45268063) has the molecular formula C19H24Cl2N6O4 and a molecular weight of 471.35 g/mol. Its IUPAC name is 2-amino-4-chloro-8-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one.

Molecular Properties

Compound Name2-amino-4-chloro-8-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one
PubChem CID45268063
Molecular FormulaC19H24Cl2N6O4
Molecular Weight471.35 g/mol
Exact Mass470.12
IUPAC Name2-amino-4-chloro-8-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one
SMILESCOc1nc(CN2CC(=O)N(CC(C)C)c3c(Cl)nc(N)nc32)c(Cl)c(OC)c1OC
InChIInChI=1S/C19H24Cl2N6O4/c1-9(2)6-27-11(28)8-26(17-13(27)16(21)24-19(22)25-17)7-10-12(20)14(29-3)15(30-4)18(23-10)31-5/h9H,6-8H2,1-5H3,(H2,22,24,25)
InChIKeyNQDBHJTXXGXZGC-UHFFFAOYSA-N
XLogP2.80
TPSA115.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-8-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one?
The IUPAC name of 2-amino-4-chloro-8-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one (CID 45268063) is 2-amino-4-chloro-8-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one.
What is the SMILES notation for 2-amino-4-chloro-8-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one?
The canonical SMILES for 2-amino-4-chloro-8-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one is COc1nc(CN2CC(=O)N(CC(C)C)c3c(Cl)nc(N)nc32)c(Cl)c(OC)c1OC.
What is the InChIKey of 2-amino-4-chloro-8-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one?
The InChIKey is NQDBHJTXXGXZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N6O4/c1-9(2)6-27-11(28)8-26(17-13(27)16(21)24-19(22)25-17)7-10-12(20)14(29-3)15(30-4)18(23-10)31-5/h9H,6-8H2,1-5H3,(H2,22,24,25).
What are the key properties of 2-amino-4-chloro-8-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one?
2-amino-4-chloro-8-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one has a molecular weight of 471.35 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-8-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one is sourced from PubChem (CID 45268063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).