N-[4-methyl-3-[[4-(methylamino)quinazolin-8-yl]methylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C26H25N5O3 — CID 46945256

IUPACN-[4-methyl-3-[[4-(methylamino)quinazolin-8-yl]methylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCNc1ncnc2c(CNc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3C)cccc12
InChIInChI=1S/C26H25N5O3/c1-16-6-8-19(31-26(32)17-7-9-22-23(12-17)34-11-10-33-22)13-21(16)28-14-18-4-3-5-20-24(18)29-15-30-25(20)27-2/h3-9,12-13,15,28H,10-11,14H2,1-2H3,(H,31,32)(H,27,29,30)
InChIKeyRPEPKEXWVOOGEL-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.62
Rot. Bonds6

About N-[4-methyl-3-[[4-(methylamino)quinazolin-8-yl]methylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[4-methyl-3-[[4-(methylamino)quinazolin-8-yl]methylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 46945256) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[4-methyl-3-[[4-(methylamino)quinazolin-8-yl]methylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[4-(methylamino)quinazolin-8-yl]methylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID46945256
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC NameN-[4-methyl-3-[[4-(methylamino)quinazolin-8-yl]methylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCNc1ncnc2c(CNc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3C)cccc12
InChIInChI=1S/C26H25N5O3/c1-16-6-8-19(31-26(32)17-7-9-22-23(12-17)34-11-10-33-22)13-21(16)28-14-18-4-3-5-20-24(18)29-15-30-25(20)27-2/h3-9,12-13,15,28H,10-11,14H2,1-2H3,(H,31,32)(H,27,29,30)
InChIKeyRPEPKEXWVOOGEL-UHFFFAOYSA-N
XLogP4.62
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[4-(methylamino)quinazolin-8-yl]methylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[4-methyl-3-[[4-(methylamino)quinazolin-8-yl]methylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 46945256) is N-[4-methyl-3-[[4-(methylamino)quinazolin-8-yl]methylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[[4-(methylamino)quinazolin-8-yl]methylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[4-methyl-3-[[4-(methylamino)quinazolin-8-yl]methylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CNc1ncnc2c(CNc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3C)cccc12.
What is the InChIKey of N-[4-methyl-3-[[4-(methylamino)quinazolin-8-yl]methylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is RPEPKEXWVOOGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-16-6-8-19(31-26(32)17-7-9-22-23(12-17)34-11-10-33-22)13-21(16)28-14-18-4-3-5-20-24(18)29-15-30-25(20)27-2/h3-9,12-13,15,28H,10-11,14H2,1-2H3,(H,31,32)(H,27,29,30).
What are the key properties of N-[4-methyl-3-[[4-(methylamino)quinazolin-8-yl]methylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[4-methyl-3-[[4-(methylamino)quinazolin-8-yl]methylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[4-(methylamino)quinazolin-8-yl]methylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 46945256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).