4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine

C20H21N5O3 — CID 19142541

IUPAC4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine
SMILESCOc1ccc(CNc2ncnc(Nc3ccc4c(c3)OCCO4)c2N)cc1
InChIInChI=1S/C20H21N5O3/c1-26-15-5-2-13(3-6-15)11-22-19-18(21)20(24-12-23-19)25-14-4-7-16-17(10-14)28-9-8-27-16/h2-7,10,12H,8-9,11,21H2,1H3,(H2,22,23,24,25)
InChIKeyXPWXNNFBWJUVKH-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.19
Rot. Bonds6

About 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine (PubChem CID 19142541) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine
PubChem CID19142541
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine
SMILESCOc1ccc(CNc2ncnc(Nc3ccc4c(c3)OCCO4)c2N)cc1
InChIInChI=1S/C20H21N5O3/c1-26-15-5-2-13(3-6-15)11-22-19-18(21)20(24-12-23-19)25-14-4-7-16-17(10-14)28-9-8-27-16/h2-7,10,12H,8-9,11,21H2,1H3,(H2,22,23,24,25)
InChIKeyXPWXNNFBWJUVKH-UHFFFAOYSA-N
XLogP3.19
TPSA103.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(4-methoxyphenoxy)pyrimidine-4,5-diamine
CID 19146563
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494621
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine
CID 19135035
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine
CID 22540745
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine
CID 22543670
4-N-(2-methoxyphenyl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19142555
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 10297399
6-N-[(4-chlorophenyl)methyl]-4-N-(3-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 22543926
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23481101
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine
CID 112863695
1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19146472

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine (CID 19142541) is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine is COc1ccc(CNc2ncnc(Nc3ccc4c(c3)OCCO4)c2N)cc1.
What is the InChIKey of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine?
The InChIKey is XPWXNNFBWJUVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-26-15-5-2-13(3-6-15)11-22-19-18(21)20(24-12-23-19)25-14-4-7-16-17(10-14)28-9-8-27-16/h2-7,10,12H,8-9,11,21H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine?
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine has a molecular weight of 379.42 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19142541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).