3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanimidamide

C23H21Cl2N7O2 — CID 69099945

IUPAC3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanimidamide
SMILES[H]/N=C(\N)CCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(NCc3ccc(Cl)c(Cl)c3)nc21
InChIInChI=1S/C23H21Cl2N7O2/c1-34-15-5-3-14(4-6-15)20-22(33)32(9-8-19(26)27)21-18(30-20)12-29-23(31-21)28-11-13-2-7-16(24)17(25)10-13/h2-7,10,12H,8-9,11H2,1H3,(H3,26,27)(H,28,29,31)
InChIKeyLTWJWFBXIIYGHI-UHFFFAOYSA-N
MW498.37 g/mol
LogP4.11
Rot. Bonds8

About 3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanimidamide

3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanimidamide (PubChem CID 69099945) has the molecular formula C23H21Cl2N7O2 and a molecular weight of 498.37 g/mol. Its IUPAC name is 3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanimidamide.

Molecular Properties

Compound Name3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanimidamide
PubChem CID69099945
Molecular FormulaC23H21Cl2N7O2
Molecular Weight498.37 g/mol
Exact Mass497.11
IUPAC Name3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanimidamide
SMILES[H]/N=C(\N)CCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(NCc3ccc(Cl)c(Cl)c3)nc21
InChIInChI=1S/C23H21Cl2N7O2/c1-34-15-5-3-14(4-6-15)20-22(33)32(9-8-19(26)27)21-18(30-20)12-29-23(31-21)28-11-13-2-7-16(24)17(25)10-13/h2-7,10,12H,8-9,11H2,1H3,(H3,26,27)(H,28,29,31)
InChIKeyLTWJWFBXIIYGHI-UHFFFAOYSA-N
XLogP4.11
TPSA131.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-methylbenzamide
CID 25094201
N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]-3-fluorobenzamide
CID 25094271
N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(3-fluoro-4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]acetamide
CID 25094164
6-[(3,4-dichlorophenyl)methylamino]-4-[2-(ethenylamino)ethyl]-2-(4-methoxyphenyl)pyrido[2,3-b]pyrazin-3-one
CID 89143240
N-[2-[6-[(3-chloro-4-fluorophenyl)methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide
CID 24830388
2-anilino-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one
CID 3234766
3-[6-[(3,4-dichlorophenyl)methylamino]-3-oxo-2-pyridin-3-ylpyrido[2,3-b]pyrazin-4-yl]propanamide
CID 24830552
N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)pyrimidin-2-amine
CID 46172980
2-(ethylamino)-6-phenyl-8-(2-phenylethyl)pteridin-7-one
CID 3232777
2-(3-chlorophenoxy)-8-(2-methoxyethyl)-6-(4-methoxyphenyl)pteridin-7-one
CID 3234895
6-(4-chlorophenyl)-2-(4-methoxyphenoxy)-8-methylpteridin-7-one
CID 3235196
2-(ethylamino)-6-(4-fluorophenyl)-8-methylpteridin-7-one
CID 3233239

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanimidamide?
The IUPAC name of 3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanimidamide (CID 69099945) is 3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanimidamide.
What is the SMILES notation for 3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanimidamide?
The canonical SMILES for 3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanimidamide is [H]/N=C(\N)CCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(NCc3ccc(Cl)c(Cl)c3)nc21.
What is the InChIKey of 3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanimidamide?
The InChIKey is LTWJWFBXIIYGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N7O2/c1-34-15-5-3-14(4-6-15)20-22(33)32(9-8-19(26)27)21-18(30-20)12-29-23(31-21)28-11-13-2-7-16(24)17(25)10-13/h2-7,10,12H,8-9,11H2,1H3,(H3,26,27)(H,28,29,31).
What are the key properties of 3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanimidamide?
3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanimidamide has a molecular weight of 498.37 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]propanimidamide is sourced from PubChem (CID 69099945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).