5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine

C14H15ClN4O2 — CID 80747944

IUPAC5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(Cl)c(Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C14H15ClN4O2/c1-16-14-17-8-10(15)13(19-14)18-9-3-4-11-12(7-9)21-6-2-5-20-11/h3-4,7-8H,2,5-6H2,1H3,(H2,16,17,18,19)
InChIKeyPUMMONOYYNEZAT-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.08
Rot. Bonds3

About 5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine

5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80747944) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is 5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine
PubChem CID80747944
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(Cl)c(Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C14H15ClN4O2/c1-16-14-17-8-10(15)13(19-14)18-9-3-4-11-12(7-9)21-6-2-5-20-11/h3-4,7-8H,2,5-6H2,1H3,(H2,16,17,18,19)
InChIKeyPUMMONOYYNEZAT-UHFFFAOYSA-N
XLogP3.08
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80747835
3,5-dichloro-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-methylpyridine-2,6-diamine
CID 102754992
5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 80755325
3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine
CID 114836561
3-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile
CID 107056708
2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine
CID 106889855
3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760907
4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine
CID 62857159
6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine
CID 55027599
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine
CID 19135035
5-chloro-2-N-methyl-4-N-(4-propoxyphenyl)pyrimidine-2,4-diamine
CID 80826861
2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 66829663

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine (CID 80747944) is 5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine is CNc1ncc(Cl)c(Nc2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is PUMMONOYYNEZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-16-14-17-8-10(15)13(19-14)18-9-3-4-11-12(7-9)21-6-2-5-20-11/h3-4,7-8H,2,5-6H2,1H3,(H2,16,17,18,19).
What are the key properties of 5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine?
5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 306.75 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80747944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).