7,8-dimethyl-1,2,11,12-tetrahydrochrysene;quinazoline-2,4-diamine

C28H28N4 — CID 174573297

IUPAC7,8-dimethyl-1,2,11,12-tetrahydrochrysene;quinazoline-2,4-diamine
SMILESCc1ccc2c3c(ccc2c1C)C1=C(CCC=C1)CC3.Nc1nc(N)c2ccccc2n1
InChIInChI=1S/C20H20.C8H8N4/c1-13-7-9-18-16(14(13)2)11-12-19-17-6-4-3-5-15(17)8-10-20(18)19;9-7-5-3-1-2-4-6(5)11-8(10)12-7/h4,6-7,9,11-12H,3,5,8,10H2,1-2H3;1-4H,(H4,9,10,11,12)
InChIKeyTWAUGMHNUJXUQR-UHFFFAOYSA-N
MW420.56 g/mol
LogP6.30
Rot. Bonds

About 7,8-dimethyl-1,2,11,12-tetrahydrochrysene;quinazoline-2,4-diamine

7,8-dimethyl-1,2,11,12-tetrahydrochrysene;quinazoline-2,4-diamine (PubChem CID 174573297) has the molecular formula C28H28N4 and a molecular weight of 420.56 g/mol. Its IUPAC name is 7,8-dimethyl-1,2,11,12-tetrahydrochrysene;quinazoline-2,4-diamine.

Molecular Properties

Compound Name7,8-dimethyl-1,2,11,12-tetrahydrochrysene;quinazoline-2,4-diamine
PubChem CID174573297
Molecular FormulaC28H28N4
Molecular Weight420.56 g/mol
Exact Mass420.23
IUPAC Name7,8-dimethyl-1,2,11,12-tetrahydrochrysene;quinazoline-2,4-diamine
SMILESCc1ccc2c3c(ccc2c1C)C1=C(CCC=C1)CC3.Nc1nc(N)c2ccccc2n1
InChIInChI=1S/C20H20.C8H8N4/c1-13-7-9-18-16(14(13)2)11-12-19-17-6-4-3-5-15(17)8-10-20(18)19;9-7-5-3-1-2-4-6(5)11-8(10)12-7/h4,6-7,9,11-12H,3,5,8,10H2,1-2H3;1-4H,(H4,9,10,11,12)
InChIKeyTWAUGMHNUJXUQR-UHFFFAOYSA-N
XLogP6.30
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-1,2,11,12-tetrahydrochrysene;quinazoline-2,4-diamine?
The IUPAC name of 7,8-dimethyl-1,2,11,12-tetrahydrochrysene;quinazoline-2,4-diamine (CID 174573297) is 7,8-dimethyl-1,2,11,12-tetrahydrochrysene;quinazoline-2,4-diamine.
What is the SMILES notation for 7,8-dimethyl-1,2,11,12-tetrahydrochrysene;quinazoline-2,4-diamine?
The canonical SMILES for 7,8-dimethyl-1,2,11,12-tetrahydrochrysene;quinazoline-2,4-diamine is Cc1ccc2c3c(ccc2c1C)C1=C(CCC=C1)CC3.Nc1nc(N)c2ccccc2n1.
What is the InChIKey of 7,8-dimethyl-1,2,11,12-tetrahydrochrysene;quinazoline-2,4-diamine?
The InChIKey is TWAUGMHNUJXUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20.C8H8N4/c1-13-7-9-18-16(14(13)2)11-12-19-17-6-4-3-5-15(17)8-10-20(18)19;9-7-5-3-1-2-4-6(5)11-8(10)12-7/h4,6-7,9,11-12H,3,5,8,10H2,1-2H3;1-4H,(H4,9,10,11,12).
What are the key properties of 7,8-dimethyl-1,2,11,12-tetrahydrochrysene;quinazoline-2,4-diamine?
7,8-dimethyl-1,2,11,12-tetrahydrochrysene;quinazoline-2,4-diamine has a molecular weight of 420.56 g/mol, XLogP of 6.30, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-1,2,11,12-tetrahydrochrysene;quinazoline-2,4-diamine is sourced from PubChem (CID 174573297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).