6-(4-bromophenoxy)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine

C16H12BrClN4O — CID 19147998

IUPAC6-(4-bromophenoxy)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccccc2Cl)ncnc1Oc1ccc(Br)cc1
InChIInChI=1S/C16H12BrClN4O/c17-10-5-7-11(8-6-10)23-16-14(19)15(20-9-21-16)22-13-4-2-1-3-12(13)18/h1-9H,19H2,(H,20,21,22)
InChIKeyNDCNHFSKAVKTRY-UHFFFAOYSA-N
MW391.66 g/mol
LogP5.01
Rot. Bonds4

About 6-(4-bromophenoxy)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine

6-(4-bromophenoxy)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine (PubChem CID 19147998) has the molecular formula C16H12BrClN4O and a molecular weight of 391.66 g/mol. Its IUPAC name is 6-(4-bromophenoxy)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-bromophenoxy)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
PubChem CID19147998
Molecular FormulaC16H12BrClN4O
Molecular Weight391.66 g/mol
Exact Mass389.99
IUPAC Name6-(4-bromophenoxy)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccccc2Cl)ncnc1Oc1ccc(Br)cc1
InChIInChI=1S/C16H12BrClN4O/c17-10-5-7-11(8-6-10)23-16-14(19)15(20-9-21-16)22-13-4-2-1-3-12(13)18/h1-9H,19H2,(H,20,21,22)
InChIKeyNDCNHFSKAVKTRY-UHFFFAOYSA-N
XLogP5.01
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.66
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N,6-N-bis(2-chlorophenyl)pyrimidine-4,5,6-triamine
CID 19147893
6-(4-bromophenoxy)-4-N-(5-chloro-2-methylphenyl)pyrimidine-4,5-diamine
CID 22547356
6-(4-bromophenoxy)-4-N-(2,4-dimethoxyphenyl)pyrimidine-4,5-diamine
CID 19142963
6-(4-bromophenoxy)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
CID 19149185
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine
CID 22541271
6-phenoxy-4-N-(4-phenoxyphenyl)pyrimidine-4,5-diamine
CID 19152592
4-N-(2-chloro-3-pyridinyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine
CID 19138859
4-N-(2-chloro-3-pyridinyl)-6-(4-ethylphenoxy)pyrimidine-4,5-diamine
CID 19154276
4-N-(2-ethoxyphenyl)-6-(4-methylphenoxy)pyrimidine-4,5-diamine
CID 19152653
6-(4-methylphenoxy)-4-N-phenylpyrimidine-4,5-diamine
CID 19147718
4-N-(3-chloro-2-methylphenyl)-6-naphthalen-1-yloxypyrimidine-4,5-diamine
CID 22541350
6-(4-bromophenoxy)-4-N-(furan-2-ylmethyl)pyrimidine-4,5-diamine
CID 19146183

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenoxy)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-bromophenoxy)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine (CID 19147998) is 6-(4-bromophenoxy)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-bromophenoxy)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-bromophenoxy)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine is Nc1c(Nc2ccccc2Cl)ncnc1Oc1ccc(Br)cc1.
What is the InChIKey of 6-(4-bromophenoxy)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine?
The InChIKey is NDCNHFSKAVKTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN4O/c17-10-5-7-11(8-6-10)23-16-14(19)15(20-9-21-16)22-13-4-2-1-3-12(13)18/h1-9H,19H2,(H,20,21,22).
What are the key properties of 6-(4-bromophenoxy)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine?
6-(4-bromophenoxy)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine has a molecular weight of 391.66 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenoxy)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19147998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).