N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-N,2-dimethylpyrimidin-4-amine

C14H14ClN3O2 — CID 133282362

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-chloro-N,2-dimethylpyrimidin-4-amine
SMILESCc1nc(Cl)cc(N(C)Cc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H14ClN3O2/c1-9-16-13(15)6-14(17-9)18(2)7-10-3-4-11-12(5-10)20-8-19-11/h3-6H,7-8H2,1-2H3
InChIKeyMSMHDBYVLWWYPD-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.80
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-N,2-dimethylpyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-N,2-dimethylpyrimidin-4-amine (PubChem CID 133282362) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-N,2-dimethylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-chloro-N,2-dimethylpyrimidin-4-amine
PubChem CID133282362
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-chloro-N,2-dimethylpyrimidin-4-amine
SMILESCc1nc(Cl)cc(N(C)Cc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H14ClN3O2/c1-9-16-13(15)6-14(17-9)18(2)7-10-3-4-11-12(5-10)20-8-19-11/h3-6H,7-8H2,1-2H3
InChIKeyMSMHDBYVLWWYPD-UHFFFAOYSA-N
XLogP2.80
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112872173
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylpyridin-4-amine
CID 136512199
N-(1,3-benzodioxol-5-yl)-6-[benzyl(methyl)amino]-2-methylpyrimidine-4-carboxamide
CID 109369426
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide
CID 42754047
4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 133384353
N-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-N-methylpyridine-2-carboxamide
CID 35359994
[1,3-benzodioxol-5-ylmethyl(methyl)amino]methanol
CID 115229115
N'-(1,3-benzodioxol-5-ylmethyl)-N'-methylmethanediamine
CID 115225852
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone
CID 42660493
6-chloro-2-cyclopropyl-N-methyl-N-[(3-methylphenyl)methyl]pyrimidin-4-amine
CID 80953491
6-chloro-2-cyclopropyl-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyrimidin-4-amine
CID 133416487
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine
CID 82460984

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-N,2-dimethylpyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-N,2-dimethylpyrimidin-4-amine (CID 133282362) is N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-N,2-dimethylpyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-N,2-dimethylpyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-N,2-dimethylpyrimidin-4-amine is Cc1nc(Cl)cc(N(C)Cc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-N,2-dimethylpyrimidin-4-amine?
The InChIKey is MSMHDBYVLWWYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-9-16-13(15)6-14(17-9)18(2)7-10-3-4-11-12(5-10)20-8-19-11/h3-6H,7-8H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-N,2-dimethylpyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-N,2-dimethylpyrimidin-4-amine has a molecular weight of 291.74 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-N,2-dimethylpyrimidin-4-amine is sourced from PubChem (CID 133282362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).