8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione

C14H14ClN5O2 — CID 1493329

IUPAC8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(NCc3ccccc3Cl)nc2n(C)c1=O
InChIInChI=1S/C14H14ClN5O2/c1-19-11-10(12(21)20(2)14(19)22)17-13(18-11)16-7-8-5-3-4-6-9(8)15/h3-6H,7H2,1-2H3,(H2,16,17,18)
InChIKeyFCYVTTBVLUGVFN-UHFFFAOYSA-N
MW319.75 g/mol
LogP1.23
Rot. Bonds3

About 8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione

8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 1493329) has the molecular formula C14H14ClN5O2 and a molecular weight of 319.75 g/mol. Its IUPAC name is 8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID1493329
Molecular FormulaC14H14ClN5O2
Molecular Weight319.75 g/mol
Exact Mass319.08
IUPAC Name8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(NCc3ccccc3Cl)nc2n(C)c1=O
InChIInChI=1S/C14H14ClN5O2/c1-19-11-10(12(21)20(2)14(19)22)17-13(18-11)16-7-8-5-3-4-6-9(8)15/h3-6H,7H2,1-2H3,(H2,16,17,18)
InChIKeyFCYVTTBVLUGVFN-UHFFFAOYSA-N
XLogP1.23
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione
CID 30049858
1,3-dimethyl-8-(thiophen-2-ylmethylamino)-7H-purine-2,6-dione
CID 1493334
8-[(3-methoxyphenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 1493345
1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-7H-purine-2,6-dione
CID 61003885
8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 61023544
8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethyl-7H-purine-2,6-dione
CID 6928527
1,3-dimethyl-8-(pyrrol-1-ylamino)-7H-purine-2,6-dione
CID 79106354
8-[2-(dimethylamino)propylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 61043557
2-[(2-chlorophenyl)methylamino]-4-methyl-1H-pyrimidin-6-one
CID 135764107
8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 107323631
8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 43591219
8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3588132

Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione (CID 1493329) is 8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(NCc3ccccc3Cl)nc2n(C)c1=O.
What is the InChIKey of 8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is FCYVTTBVLUGVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O2/c1-19-11-10(12(21)20(2)14(19)22)17-13(18-11)16-7-8-5-3-4-6-9(8)15/h3-6H,7H2,1-2H3,(H2,16,17,18).
What are the key properties of 8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione?
8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 319.75 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 1493329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).