2-[2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid

C25H29N5O4S — CID 146401251

IUPAC2-[2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid
SMILESCCNc1ncc2c(n1)N(C)CCN(c1cccc(CCc3cc(C)ccc3S(=O)(=O)O)c1)C2=O
InChIInChI=1S/C25H29N5O4S/c1-4-26-25-27-16-21-23(28-25)29(3)12-13-30(24(21)31)20-7-5-6-18(15-20)9-10-19-14-17(2)8-11-22(19)35(32,33)34/h5-8,11,14-16H,4,9-10,12-13H2,1-3H3,(H,26,27,28)(H,32,33,34)
InChIKeyATDAFLRYFATWRA-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.35
Rot. Bonds7

About 2-[2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid

2-[2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid (PubChem CID 146401251) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 2-[2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid
PubChem CID146401251
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name2-[2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid
SMILESCCNc1ncc2c(n1)N(C)CCN(c1cccc(CCc3cc(C)ccc3S(=O)(=O)O)c1)C2=O
InChIInChI=1S/C25H29N5O4S/c1-4-26-25-27-16-21-23(28-25)29(3)12-13-30(24(21)31)20-7-5-6-18(15-20)9-10-19-14-17(2)8-11-22(19)35(32,33)34/h5-8,11,14-16H,4,9-10,12-13H2,1-3H3,(H,26,27,28)(H,32,33,34)
InChIKeyATDAFLRYFATWRA-UHFFFAOYSA-N
XLogP3.35
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid (CID 146401251) is 2-[2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid is CCNc1ncc2c(n1)N(C)CCN(c1cccc(CCc3cc(C)ccc3S(=O)(=O)O)c1)C2=O.
What is the InChIKey of 2-[2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid?
The InChIKey is ATDAFLRYFATWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-4-26-25-27-16-21-23(28-25)29(3)12-13-30(24(21)31)20-7-5-6-18(15-20)9-10-19-14-17(2)8-11-22(19)35(32,33)34/h5-8,11,14-16H,4,9-10,12-13H2,1-3H3,(H,26,27,28)(H,32,33,34).
What are the key properties of 2-[2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid?
2-[2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid has a molecular weight of 495.61 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(ethylamino)-9-methyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl]phenyl]ethyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 146401251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).