4-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methylpyrimidine-2,4-diamine

C14H15ClN4O2 — CID 136576845

IUPAC4-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NCc2cc(Cl)c3c(c2)OCCO3)nc(N)n1
InChIInChI=1S/C14H15ClN4O2/c1-8-4-12(19-14(16)18-8)17-7-9-5-10(15)13-11(6-9)20-2-3-21-13/h4-6H,2-3,7H2,1H3,(H3,16,17,18,19)
InChIKeyKYFZPYWINNYMDZ-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.40
Rot. Bonds3

About 4-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methylpyrimidine-2,4-diamine

4-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 136576845) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is 4-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methylpyrimidine-2,4-diamine
PubChem CID136576845
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name4-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NCc2cc(Cl)c3c(c2)OCCO3)nc(N)n1
InChIInChI=1S/C14H15ClN4O2/c1-8-4-12(19-14(16)18-8)17-7-9-5-10(15)13-11(6-9)20-2-3-21-13/h4-6H,2-3,7H2,1H3,(H3,16,17,18,19)
InChIKeyKYFZPYWINNYMDZ-UHFFFAOYSA-N
XLogP2.40
TPSA82.29 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 ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methylpyrimidine-2,4-diamine with MolForge

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Related Compounds

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 78862593
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoro-5-methylaniline
CID 43217463
ethyl 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pyridine-3-carboxylate
CID 78862479
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylpyrimidin-4-amine
CID 47156644
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine
CID 56813357
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-difluoroaniline
CID 43217408
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine
CID 110918695
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 63306088
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-pyrimidin-2-ylethane-1,2-diamine
CID 47632511
2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpentanamide
CID 119720766
4-N-[(3-bromophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 78983069

Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methylpyrimidine-2,4-diamine (CID 136576845) is 4-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methylpyrimidine-2,4-diamine is Cc1cc(NCc2cc(Cl)c3c(c2)OCCO3)nc(N)n1.
What is the InChIKey of 4-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is KYFZPYWINNYMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-8-4-12(19-14(16)18-8)17-7-9-5-10(15)13-11(6-9)20-2-3-21-13/h4-6H,2-3,7H2,1H3,(H3,16,17,18,19).
What are the key properties of 4-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methylpyrimidine-2,4-diamine?
4-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 306.75 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 136576845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).