5-bromo-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrimidin-2-amine

C16H17Br2N3O — CID 154859751

IUPAC5-bromo-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrimidin-2-amine
SMILESBrc1cnc(NCC2(c3cccc(Br)c3)CCOCC2)nc1
InChIInChI=1S/C16H17Br2N3O/c17-13-3-1-2-12(8-13)16(4-6-22-7-5-16)11-21-15-19-9-14(18)10-20-15/h1-3,8-10H,4-7,11H2,(H,19,20,21)
InChIKeyXFJOJHGWJMTNBG-UHFFFAOYSA-N
MW427.14 g/mol
LogP4.16
Rot. Bonds4

About 5-bromo-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrimidin-2-amine

5-bromo-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrimidin-2-amine (PubChem CID 154859751) has the molecular formula C16H17Br2N3O and a molecular weight of 427.14 g/mol. Its IUPAC name is 5-bromo-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrimidin-2-amine
PubChem CID154859751
Molecular FormulaC16H17Br2N3O
Molecular Weight427.14 g/mol
Exact Mass424.97
IUPAC Name5-bromo-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrimidin-2-amine
SMILESBrc1cnc(NCC2(c3cccc(Br)c3)CCOCC2)nc1
InChIInChI=1S/C16H17Br2N3O/c17-13-3-1-2-12(8-13)16(4-6-22-7-5-16)11-21-15-19-9-14(18)10-20-15/h1-3,8-10H,4-7,11H2,(H,19,20,21)
InChIKeyXFJOJHGWJMTNBG-UHFFFAOYSA-N
XLogP4.16
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.14
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyridin-2-amine
CID 167761666
6-[[4-(3-bromophenyl)oxan-4-yl]methylamino]pyrimidine-4-carbonitrile
CID 154863864
6-[[4-(3-bromophenyl)oxan-4-yl]methylamino]pyridazine-3-carbonitrile
CID 154858966
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-cyclopropylmethanamine
CID 119110407
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
CID 47060857
(2R)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]propanamide
CID 119297793
N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55889121
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 51120737
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119738802
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide
CID 60535695
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide
CID 60524869
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]morpholine-3-carboxamide
CID 119738787

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrimidin-2-amine (CID 154859751) is 5-bromo-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrimidin-2-amine is Brc1cnc(NCC2(c3cccc(Br)c3)CCOCC2)nc1.
What is the InChIKey of 5-bromo-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrimidin-2-amine?
The InChIKey is XFJOJHGWJMTNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2N3O/c17-13-3-1-2-12(8-13)16(4-6-22-7-5-16)11-21-15-19-9-14(18)10-20-15/h1-3,8-10H,4-7,11H2,(H,19,20,21).
What are the key properties of 5-bromo-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrimidin-2-amine?
5-bromo-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrimidin-2-amine has a molecular weight of 427.14 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 154859751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).