2-bromo-4-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-methylpyrimidine-4,5-diamine

C18H23BrN4O2 — CID 22719775

IUPAC2-bromo-4-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-methylpyrimidine-4,5-diamine
SMILESCOc1ccc(CNc2nc(Br)nc(C)c2N)cc1OC1CCCC1
InChIInChI=1S/C18H23BrN4O2/c1-11-16(20)17(23-18(19)22-11)21-10-12-7-8-14(24-2)15(9-12)25-13-5-3-4-6-13/h7-9,13H,3-6,10,20H2,1-2H3,(H,21,22,23)
InChIKeyRYYGZPMPFSMUOO-UHFFFAOYSA-N
MW407.31 g/mol
LogP4.07
Rot. Bonds6

About 2-bromo-4-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-methylpyrimidine-4,5-diamine

2-bromo-4-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-methylpyrimidine-4,5-diamine (PubChem CID 22719775) has the molecular formula C18H23BrN4O2 and a molecular weight of 407.31 g/mol. Its IUPAC name is 2-bromo-4-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-methylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-bromo-4-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-methylpyrimidine-4,5-diamine
PubChem CID22719775
Molecular FormulaC18H23BrN4O2
Molecular Weight407.31 g/mol
Exact Mass406.10
IUPAC Name2-bromo-4-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-methylpyrimidine-4,5-diamine
SMILESCOc1ccc(CNc2nc(Br)nc(C)c2N)cc1OC1CCCC1
InChIInChI=1S/C18H23BrN4O2/c1-11-16(20)17(23-18(19)22-11)21-10-12-7-8-14(24-2)15(9-12)25-13-5-3-4-6-13/h7-9,13H,3-6,10,20H2,1-2H3,(H,21,22,23)
InChIKeyRYYGZPMPFSMUOO-UHFFFAOYSA-N
XLogP4.07
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3-cyclopentyloxy-4-methoxyphenyl)methylhydrazine
CID 143235659
N-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-ethoxy-6-methylpyrimidin-5-yl]acetamide
CID 10273239
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]pyridin-3-amine
CID 152616446
1-(3-cyclobutyloxy-4-methoxyphenyl)-N-methoxymethanamine
CID 117346957
N-[4-[(3-cyclopentyloxy-4-methoxyphenyl)methylamino]-2-ethylsulfanyl-6-methylpyrimidin-5-yl]acetamide
CID 10202997
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]hydroxylamine
CID 115004271
(1R)-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 24955185
(1R)-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 70301539
5-amino-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylbenzamide
CID 120630970
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,2-oxazol-5-amine
CID 67811905
1-cyclopentyl-3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 110992277
5-bromo-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 80787012

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-methylpyrimidine-4,5-diamine?
The IUPAC name of 2-bromo-4-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-methylpyrimidine-4,5-diamine (CID 22719775) is 2-bromo-4-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-methylpyrimidine-4,5-diamine.
What is the SMILES notation for 2-bromo-4-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-methylpyrimidine-4,5-diamine?
The canonical SMILES for 2-bromo-4-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-methylpyrimidine-4,5-diamine is COc1ccc(CNc2nc(Br)nc(C)c2N)cc1OC1CCCC1.
What is the InChIKey of 2-bromo-4-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-methylpyrimidine-4,5-diamine?
The InChIKey is RYYGZPMPFSMUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O2/c1-11-16(20)17(23-18(19)22-11)21-10-12-7-8-14(24-2)15(9-12)25-13-5-3-4-6-13/h7-9,13H,3-6,10,20H2,1-2H3,(H,21,22,23).
What are the key properties of 2-bromo-4-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-methylpyrimidine-4,5-diamine?
2-bromo-4-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-methylpyrimidine-4,5-diamine has a molecular weight of 407.31 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-methylpyrimidine-4,5-diamine is sourced from PubChem (CID 22719775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).